scholarly journals N,N,N′,N′,N′′-Pentamethyl-N′′-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone monosolvate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Positive Charge ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Single Bond ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Orientational Disorder ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Bond Character

The asymmetric unit of the title solvated salt, C11H28N42+·2C24H20B−·C3H6O, comprises two cations, four tetraphenylborate anions and two acetone molecules. One cation shows an orientational disorder at the CN3moiety and two sets of N-atom positions were found related by a 60° rotation, with a refined occupancy ratio of 0.935 (1):0.065 (1). The respective nitrogen-bonded –CH2and –CH3groups are included in the disorder model. The C—N bond lengths in the central CN3units of both guanidinium ions range between 1.3329 (17) and 1.364 (16) Å, indicating a degree of double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and one positive charge is delocalized in the CN3plane. The C—N bond lengths in the terminal trimethylammonium groups have values close to a typical single bond, and the second positive charge is localized there. In the crystal, the guanidinium ions are connected by C—H...O hydrogen bonds with the acetone molecules. C—H...π interactions are present between the guanidinium and acetone hydrogen atoms and the phenyl rings of the tetraphenylborate ions, leading to the formation of a two-dimensional supramolecular pattern along thebcplane.

scholarly journals N,N,N′,N′-Tetramethyl-N′′-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone disolvate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Single Bond ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Solvent Molecules ◽  
Bond Character

The asymmetric unit of the title solvated salt, C10H26N42+·2C24H20B−·2C3H6O, comprises one cation, two tetraphenylborate ions and two acetone solvent molecules. The N and methyl C atoms of the terminal trimethylammonium group are disordered over two sets of sites, with a refined occupancy ratio of 0.846 (3):0.154 (3). The C—N bond lengths in the central C3N unit of the guanidinium ion range between 1.3308 (16) and 1.3508 (16) Å, indicating a degree of double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The C—N bond lengths in the terminal trimethylammonium group have values close to that of a typical single bond, and the second positive charge is localized there. In the crystal, the guanidinium ion is connected by N—H...O and C—H...O hydrogen bonds with the acetone molecules. C—H...π interactions are present between the guanidinium H atoms and the phenyl rings of the tetraphenylborate ions, leading to the formation of a two-dimensional supramolecular pattern along thebcplane.

scholarly journals Crystal structure ofN′′-benzyl-N′′-[3-(benzyldimethylazaniumyl)propyl]-N,N,N′,N′-tetramethylguanidinium bis(tetraphenylborate)

2015 ◽  
Vol 71 (12) ◽  
pp. o1086-o1087
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Methyl Groups ◽  
Two Dimensional ◽  
Single Bond ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Bond Character

In the crystal structure of the title salt, C24H38N42+·2C24H20B−, the C—N bond lengths in the central CN3unit of the guanidinium ion are 1.3364 (13), 1.3407 (13) and 1.3539 (13) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The bonds between the N atoms and the terminal methyl groups of the guanidinium moiety and the four C—N bonds to the central N atom of the (benzyldimethylazaniumyl)propyl group have single-bond character. In the crystal, C—H...π interactions between the guanidinium H atoms and the phenyl C atoms of the tetraphenylborate ions are present, leading to the formation of a two-dimensional supramolecular pattern parallel to theacplane.

scholarly journals 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Ethoxy Group ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Bond Character

In the crystal structure of the title salt, C10H20N3O2+·C24H20B−, the C—N bond lengths in the cation are 1.327 (3), 1.339 (3) and 1.342 (3) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms, indicating only a slight deviation from a trigonal–planar geometry. The positive charge is delocalized in the CN3plane. The ethoxy group is disordered over two orientations, with an occupancy ratio of 0.60 (1):0.40 (1). C—H...π interactions are present between the guanidinium H atoms and the phenyl C atoms of the tetraphenylborate ions. The phenyl rings form aromatic pockets, in which the cations are embedded. This leads to the formation of a two-dimensional supramolecular pattern along theacplane.

scholarly journals N,N,N′,N′,N′′-Pentamethyl-N′′-[3-(trimethylazaniumyl)propyl]guanidinium bis(tetraphenylborate)

2013 ◽  
Vol 69 (2) ◽  
pp. o292-o292 ◽  
Author(s):  
Ioannis Tiritiris
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Methyl Groups ◽  
Single Bond ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Bond Character

In the crystal structure of the title salt, C12H30N42+·2C24H20B−, the C—N bond lengths in the central CN3unit of the guanidinium ion are 1.3388 (17), 1.3390 (16) and 1.3540 (17) Å, indicating partial double-bond character in each. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3plane. The bonds between the N atoms and the terminalC-methyl groups of the guanidinium moiety, all have values close to a typical single bond [1.4630 (16)–1.4697 (17) Å]. C—H...π interactions are present between the guanidinium H atoms and the phenyl C atoms of one tetraphenylborate ion. The phenyl rings form a kind of aromatic pocket, in which the guanidinium ion is embedded.

scholarly journals Crystal structure ofN′′-(2-ethoxy-2-oxoethyl)-N,N,N′,N′-tetramethyl-N′′-[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate

2015 ◽  
Vol 71 (12) ◽  
pp. o1026-o1027 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Bond Character

In the title salt, C16H34N5O3+·C24H20B−, the C—N bond lengths in the cation are 1.3368 (16), 1.3375 (18) and 1.3594 (17) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. In the crystal, weak C—H...O contacts are observed between neighbouring guanidinium ions and between guanidinium ions and tetraphenylborate anions. In addition, C—H...π interactions involving guanidinium H atoms and aromatic rings of the anion are present. The phenyl rings form aromatic pockets, in which the cations are embedded. This leads to the formation of a two-dimensional supramolecular pattern along theabplane.

scholarly journals Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate

2015 ◽  
Vol 71 (11) ◽  
pp. o894-o895
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Dihedral Angles ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Bond Character

The asymmetric unit of the title salt, C10H20N3O2+·C24H20B−, contains two cations and two tetraphenylborate ions. The C—N bond lengths in the central CN3unit of the guanidinium ions range between 1.323 (2) and 1.381 (2) Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8 (1) to 53.6 (1)°. In the crystal, C—H...π interactions are present between the guanidinium H atoms and the phenyl rings of the tetraphenylborate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

scholarly journals N,N,N′,N′,N′′,N′′,N′′′,N′′′-Octamethyl(but-2-yne)bisamidinium bis(tetraphenylborate)

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Ralf Kress ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Bond Length ◽  
Triple Bond ◽  
Carbon Chain ◽  
Methyl Groups ◽  
Two Dimensional ◽  
Single Bond ◽  
Asymmetric Unit ◽  
Phenyl Rings ◽  
Bond Character

The asymmetric unit of the title salt, C12H24N42+.2C24H20B−, comprises half a cation and one tetraphenylborate ion. An inversion centre is situated at the mid-point of the triple C[triple-bond]C bond in the cation. The bisamidinium C—N bonds [1.3249 (11) and 1.3267 (11) Å] have double-bond character and both positive charges are delocalized between the dimethylamino groups. The bonds between the N atoms and the terminal C-methyl groups all have values characteristic for a typical single bond [1.4656 (12)–1.4687 (12) Å]. The acetylenic bond length [1.1889 (18) Å] is consistent with a triple C[triple-bond]C bond and the butyne carbon chain is almost linear. C—H...π interactions between the bisamidinium methyl H atoms and the phenyl C atoms of the tetraphenylborate ions are present. The phenyl rings form aromatic pockets, in which the cations are embedded. This leads to the formation of a two-dimensional supramolecular pattern in theabplane.

scholarly journals N′′-(4-Methoxyphenyl)-N,N,N′-trimethyl-N′-phenylguanidine

2014 ◽  
Vol 70 (4) ◽  
pp. o460-o460 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Wolfgang Frey ◽  
Willi Kantlehner
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Planar Geometry ◽  
Single Bond ◽  
Bond Lengths ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Bond Character

In the title compound, C17H21N3O, the C—N bond lengths in the guanidine unit are 1.2889 (19), 1.3682 (19) and 1.408 (2) Å, indicating double- and single-bond character. The N—C—N angles are 115.10 (13), 119.29 (15) and 125.61 (14)°, showing a deviation of the CN3plane from an ideal trigonal–planar geometry. In the crystal, non-classical C—H...O hydrogen bonds between methyl H atoms and methoxy O atoms are present, generating centrosymmetric dimers running in the [101] direction.

scholarly journals Crystal structure ofN,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate

2015 ◽  
Vol 71 (12) ◽  
pp. o1076-o1077 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecules ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Orientational Disorder ◽  
Crystal Water ◽  
Charge Delocalization ◽  
Hydrated Salt ◽  
Bond Character ◽  
Anion Exchange Reaction

The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting fromN,N,N′,N′,N′′,N′′-hexamethylguanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water molecules. One cation shows orientational disorder and two sets of N-atom positions were found related by a 60° rotation, with an occupancy ratio of 0.852 (6):0.148 (6). The C—N bond lengths in both guanidinium ions range from 1.329 (2) to 1.358 (10) Å, indicating double-bond character, pointing towards charge delocalization within the NCN planes. Strong O—H...N hydrogen bonds between the crystal water molecules and the cyanate ions and strong O—H...O hydrogen bonds between the water molecules are present, resulting in a two-dimensional hydrogen bonded network running parallel to the (001) plane. The hexamethylguanidinium ions are packed in between the layers built up by water molecules and cyanate ions.

scholarly journals N,N,N′-Trimethyl-N′′-(4-nitrophenyl)-N′-phenylguanidine

2014 ◽  
Vol 70 (5) ◽  
pp. o516-o517 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Wolfgang Frey ◽  
Willi Kantlehner
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Cross Linking ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Single Bond ◽  
Compound C ◽  
Dimensional Network ◽  
Bond Character

The C—N bond lengths in the guanidine unit of the title compound, C16H18N4O2, are 1.298 (2), 1.353 (2) and 1.401 (3) Å, indicating double- and single-bond character. The N—C—N angles are 115.81 (16), 118.90 (18) and 125.16 (18)°, showing a deviation of the CN3plane from an ideal trigonal–planar geometry. In the crystal, C—H...O hydrogen bonds are observed between the methyl- and aromatic-H atoms and nitro-O atoms. One H atom of the phenyl ring and of the NMe2group associate with the O atoms of the nitro group, giving chains along thea-andb-axis directions. Cross-linking of these two chains results in a two-dimensional network alongbc.

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