scholarly journals Crystal structure and Hirshfeld surface analysis of bis(benzoato-κ2 O,O′)[bis(pyridin-2-yl-κN)amine]nickel(II)

2019 ◽  
Vol 75 (9) ◽  
pp. 1301-1305
Author(s):  
Phichitra Phiokliang ◽  
Phakamat Promwit ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Distorted Octahedral Geometry ◽  
Monoclinic Space Group ◽  
Complex Molecules ◽  
One Dimensional ◽  
Centroid Distance ◽  
Distorted Octahedral

A new mononuclear NiII complex with bis(pyridin-2-yl)amine (dpyam) and benzoate (benz), [Ni(C7H5O2)2(C10H9N3)], crystallizes in the monoclinic space group P21/c. The NiII ion adopts a cis-distorted octahedral geometry with an [NiN2O4] chromophore. In the crystal, the complex molecules are linked together into a one-dimensional chain by symmetry-related π–π stacking interactions [centroid-to-centroid distance = 3.7257 (17) Å], along with N—H...O and C—H...O hydrogen bonds. The crystal packing is further stabilized by C—H...π interactions, which were investigated by Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of diaquabis(isonicotinamide-κN)bis(2,4,6-trimethylbenzoato-κO 1)nickel(II) dihydrate

2017 ◽  
Vol 73 (8) ◽  
pp. 1237-1241
Author(s):  
Tuncer Hökelek ◽  
Gizem Sertkaya ◽  
Ezgi Ay ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Solvent Water ◽  
Carboxylate Groups ◽  
Distorted Octahedral

In the title NiII complex, [Ni(C10H11O2)2(C6H6N2O)2(H2O)2]·2H2O, the divalent Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxylate groups of two 2,4,6-trimethylbenzoate (TMB) ligands [Ni—O = 2.0438 (12) Å], two N atoms from the pyridyl groups of two isonicotinamide (INA) ligands [Ni—N = 2.1506 (15) Å] and two water molecules [Ni—O = 2.0438 (12) Å] in a slightly distorted octahedral geometry. The coordinating water molecules are hydrogen bonded to the non-coordinating carboxylate O atom of the TMB ligand [O...O = 2.593 (3) Å], enclosing an S(6) hydrogen-bonding motif. Two solvent water molecules are also present in the formula unit. In the crystal, a network of intermolecular N—H...O and O—H...O hydrogen bonds link the complexes into a three-dimensional array. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...H (59.8%), O...H/H...O (20.2%) and C...H/H...C (13.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1H)-one

2018 ◽  
Vol 74 (12) ◽  
pp. 1815-1820
Author(s):  
Nadeem Abad ◽  
Youssef Ramli ◽  
Tuncer Hökelek ◽  
Nada Kheira Sebbar ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Ring Plane ◽  
Compound C ◽  
Centroid Distance

The title compound, C16H19N5O, is built up from a planar quinoxalinone ring system linked through a methylene bridge to a 1,2,3-triazole ring, which in turn carries ann-butyl substituent. The triazole ring is inclined by 67.09 (4)° to the quinoxalinone ring plane. In the crystal, the molecules form oblique stacks along thea-axis direction through intermolecular C—HTrz...NTrz(Trz = triazole) hydrogen bonds, and offset π-stacking interactions between quinoxalinone rings [centroid–centroid distance = 3.9107 (9) Å] and π–π interactions, which are associated pairwise by inversion-related C—HDhydqn...π(ring) (Dhydqn = dihydroquinoxaline) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (52.7%), H...N/N...H (18.9%) and H...C/C...H (17.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}acetate

2018 ◽  
Vol 74 (11) ◽  
pp. 1648-1652 ◽  
Author(s):  
Nadeem Abad ◽  
Youssef Ramli ◽  
Tuncer Hökelek ◽  
Nada Kheira Sebbar ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

The molecule of the title compound, C16H17N5O3, is build up from two fused six-membered rings linked to a 1,2,3-triazole ring, which is attached to an ethyl azido-acetate group. The dihydroqinoxalinone portion is planar to within 0.0512 (12) Å and is oriented at a dihedral angle of 87.83 (5)° with respect to the pendant triazole ring. In the crystal, a combination of intermolecular C—H...O and C—H...N hydrogen bonds together with slipped π-stacking [centroid–centroid distance = 3.7772 (12) Å] and C—H...π (ring) interactions lead to the formation of chains extending along the c-axis direction. Additional C—H...O hydrogen bonds link these chains into layers parallel to the bc plane and the layers are tied together by complementary π-stacking [centroid–centroid distance = 3.5444 (12) Å] interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (44.5%), H...O/O...H (18.8%), H...N/N...H (17.0%) and H...C/C...H (10.4%) interactions.

scholarly journals Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile

2019 ◽  
Vol 75 (1) ◽  
pp. 21-25 ◽  
Author(s):  
Ibtissam Rayni ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
L'houssaine El Ghayati ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Title Molecule

In the title molecule, C21H25N3O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π–π-stacking interactions between pyrrole and phenyl rings [centroid–centroid distance = 3.6178 (11) Å] and a C=O...π(pyrrole) interaction [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H...N/N...H interactions make the highest contribution (17.4%) to the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of the orthorhombic polymorph of a ZnII complex with 3,5-dinitrobenzoic acid and ethylenediamine

2020 ◽  
Vol 76 (7) ◽  
pp. 1113-1116
Author(s):  
Avazbek Ibragimov ◽  
Jamshid Ashurov ◽  
Aziz Dusmatov ◽  
Aziz Ibragimov
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Zinc Ion ◽  
Biological Action ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Tetrahedral Environment

During systematic investigations of the biological action enhancement of well known compounds, a new metal complex, namely, bis(3,5-dinitrobenzoato)(ethane-1,2-diamine)zinc(II), [Zn(C7H3N2O6)2(C2H8N2)], was synthesized and the structure of its orthorhombic form has determined. The synthesis and crystal structure of the monoclinic polymorph has previously been reported [Ibragimov et al. (2020). Rep. Uzb. Acad. Sci. 1, 45–50]. The zinc ion has a distorted tetrahedral environment formed by two monodentate 3,5-dinitrobenzoato anions and chelating ethylenediamine molecule. In the crystal, the complex molecules are linked by N—H...O and C—H...O hydrogen bonds into a two-dimensional network parallel to the ac plane. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...O/O...H (43.4%) and O...C/C...O (17.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-chlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide

2019 ◽  
Vol 75 (8) ◽  
pp. 1175-1179 ◽  
Author(s):  
Gulnara Sh. Duruskari ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Taras Chyrka ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Minor Components ◽  
Acta Cryst ◽  
Centroid Distance ◽  
Thiazolidine Ring

The title salt, C16H15ClN3S+·Br−, is isotypic with (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide [Khalilov et al. (2019). Acta Cryst. E75, 662–666]. In the cation of the title salt, the atoms of the phenyl ring attached to the central thiazolidine ring and the atom joining the thiazolidine ring to the benzene ring are disordered over two sets of sites with occupancies of 0.570 (3) and 0.430 (3). The major and minor components of the disordered thiazolidine ring adopt slightly distorted envelope conformations, with the C atom bearing the phenyl ring as the flap atom. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br contacts into chains parallel to the a axis. Furthermore, not existing in the earlier report of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide, C—H...π interactions and π–π stacking interactions [centroid-to-centroid distance = 3.897 (2) Å] between the major components of the disordered phenyl ring contribute to the stabilization of the molecular packing. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions for the crystal packing are from H...H (30.5%), Br...H/H...Br (21.2%), C...H/H...C (19.2%), Cl...H/H...Cl (13.0%) and S...H/H...S (5.0%) interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

2019 ◽  
Vol 75 (12) ◽  
pp. 1940-1946
Author(s):  
Asmaa Saber ◽  
Mohamed Srhir ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
Noureddine Hamou Ahabchane ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Centroid Distance

In the title molecule, C11H10N2O, the dihydrobenzimidazol-2-one moiety is essentially planar, with the prop-2-yn-1-yl substituent rotated well out of this plane. In the crystal, C—HMthy...π(ring) interactions and C—HProp...ODhyr (Mthy = methyl, Prop = prop-2-yn-1-yl and Dhyr = dihydro) hydrogen bonds form corrugated layers parallel to (10\overline{1}), which are associated through additional C—HBnz...ODhyr (Bnz = benzene) hydrogen bonds and head-to-tail, slipped, π-stacking [centroid-to-centroid distance = 3.7712 (7) Å] interactions between dihydrobenzimidazol-2-one moieties. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (44.1%), H...C/C...H (33.5%) and O...H/H...O (13.4%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry calculations indicate that in the crystal, C—H...O hydrogen-bond energies are 46.8 and 32.5 (for C—HProp...ODhyr) and 20.2 (for C—HBnz...ODhyr) kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate

2020 ◽  
Vol 76 (2) ◽  
pp. 137-140
Author(s):  
Nutcha Ponjan ◽  
Purita Aroonchat ◽  
Kittipong Chainok
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Network ◽  
Title 1 ◽  
Centroid Distance ◽  
Normal Distance

The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N—H...O− hydrogen bonds into sheets aligned parallel to (01\overline{1}). The sheets are further stacked through π–π interactions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642 (3) Å, normal distance = 3.225 (3) Å, slippage 1.691 Å], resulting in the formation of a three-dimensional supramolecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H...O/O...H and H...N/N...H contacts involving the hydrogen bonds.

scholarly journals Synthesis, Spectroscopic Properties and Hirshfeld Surface Analysis of 3,14-Dimethyl-2,6,13,17-tetraazoniatricyclo(16.4.0.07,12)docosane Tetrachloride Tetrahydrate

2021 ◽  
Vol 33 (8) ◽  
pp. 1861-1867
Author(s):  
Sunghwan Jeon ◽  
Ján Moncol ◽  
Milan Mazúr ◽  
Marián Valko ◽  
Keon Sang Ryoo ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
C And N

Single crystals of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo(16.4.0.07,12)docosane tetrachloride tetrahydrate compound, [C20H44N4]Cl4·4H2O (1), were obtained by a novel synthetic route and characterized by elemental analysis and X-ray diffraction. The synthesized compound crystallized in the monoclinic space group P21/n with two molecules of compound 1 in the unit cell [a = 7.5548(3) Å, b = 23.1838(8) Å, c = 8.3101(4) Å; β = 103.390(3)º]. The asymmetric unit contains half a centrosymmetric macrocyclic cation, two chloride anions and two water molecules. The organic [C20H44N4]4+ fragment of 1 adopts an exodentate [3,4,3,4]-D conformation. The C–C and N–C bond lengths of the macrocyclic tetracation range 1.525(3)-1.540(3) Å and 1.505(3)-1.519(3) Å, respectively. A three-dimensional hydrogen bonding network provides crystal cohesion through O–H···Cl, N–H···Cl and N–H···O interactions between organic cations, chloride anions and water molecules. The functional groups present in the crystal were studied by Fourier-transform infrared spectroscopy and Raman spectroscopy. The Hirshfeld surface analysis and 2D fingerprint plots revealed that the crystal packing in 1 is dominated by H···H, Cl···H/H···Cl and O···H/H···O contacts.

scholarly journals Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

2021 ◽  
Vol 12 (1) ◽  
pp. 23-31
Author(s):  
Jahangir Mondal ◽  
Amit Kumar Manna ◽  
Goutam Kumar Patra
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Coordination Compounds ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Monoclinic Space Group ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction

Three organophosphorus mercury (II) coordination compounds [Hg2(µ-X)2X2(PPh3)2] {X: I (1), Br (2), and Cl (3)} have been synthesized by the reaction of mercury (II) halides with triphenylphosphine. The prepared complexes were characterized by spectroscopic techniques as well as by elemental analysis. The crystal structure of [Hg2(µ-I)2I2(PPh3)2] (1) was obtained by single-crystal X-ray diffraction study. Crystal data for [Hg2(µ-I)2I2(PPh3)2], C36H30Hg2I4P2: Monoclinic, space group P21/c (no. 14), a = 19.2115(13) Å, b = 11.1291(8) Å, c = 19.0599(14) Å, β = 90.461(2)°, V = 4075.0(5) Å3, Z = 4, T = 293.15 K, μ (MoKα) = 10.657 mm-1, Dcalc = 2.336 g/cm3, 46095 reflections measured (4.23° ≤ 2Θ ≤ 49.994°), 7182 unique (Rint = 0.0563, Rsigma = 0.0365) which were used in all calculations. The final R1 was 0.0322 (I > 2σ(I)) and wR2 was 0.0780 (all data). The single crystal analysis of [Hg2(µ-I)2I2(PPh3)2] complex revealed that it has dimeric structure with bridged halides. [Hg2(µ-I)2I2(PPh3)2] complex has also a supramolecular arrangement through I···H-C interactions. The crystal packing and supramolecular features of these coordination compounds have also been studied using geometrical analysis, Hirshfeld surface analysis and DFT studies. Hirshfeld surface analysis indicated that H···H (49.3%), C···H (10.6%), and I···H (12.8%) interactions are the primary contributors to the intermolecular stabilization in the crystal. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory. The calculated energy gap between HOMO-LUMO orbitals for complexes 1, 2, and 3 are in the trend of complex 3 > 2 > 1.

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