A three-dimensional anionic metal–dicyanamide network in poly[ethyltriphenylphosphonium [tri-μ2-dicyanamidato-cadmium(II)]]

2015 ◽  
Vol 71 (1) ◽  
pp. 65-68 ◽  
Author(s):  
Qiang Li
Keyword(s):  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Unit Cell ◽  
Void Space ◽  
Compound C

The title compound, (C20H20P)[Cd(C2N3)3], consists of ethyltriphenylphosphonium (EtPh3P+) cations filling voids in a three-dimensional anionic cadmium dicyanamide network. In the structure, each CdIIatom is connected to six neighbouring CdIIatoms through six separate dicyanamide ligands, forming cube-shaped cages. The three-dimensional anionic network encloses a solvent-accessible void space of 1851 Å3, amounting to 69.3% of the unit-cell volume. Each cage accommodates only one EtPh3P+cation.

scholarly journals α-D,L-Sorbose

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Hiroaki Taguchi ◽  
Kouta Sogo ◽  
Tomohiko Ishii ◽  
Akihide Yoshihara ◽  
Kazuhiro Fukada
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Equimolar Mixture ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The racemic title compound, C6H12O6, consisting of C-4 epimers of psicose, was crystallized from an aqueous solution of an equimolar mixture of D- and L-sorboses. It was confirmed that D-sorbose (or L-sorbose) formed α-pyranose with a 4 C 1 (or 1 C 4) conformation where the anomer position was designated as carbon-1. The asymmetric unit comprises two crystallographically independent molecules. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming a three-dimensional framework. The unit-cell volume of the title racemic α-D,L-sorbose is 1450.86 (6) Å3 (Z = 8), which is about 41 Å3 smaller than that of twice the amount of chiral α-L-sorbose [V = 745.942 Å3 (Z = 4)].

scholarly journals Methyl α-L-sorboside monohydrate

IUCrData ◽  
2021 ◽  
Vol 6 (12) ◽  
Author(s):  
Mao Matsumoto ◽  
Natsumi Nagayama ◽  
Ryo Hirose ◽  
Kei Takeshita ◽  
Tomohiko Ishii
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Unit Cell ◽  
Rare Sugar ◽  
Dimensional Network

Methyl L-sorboside monohydrate, C7H14O6·H2O, was prepared from the rare sugar L-sorbose, C6H12O6, and crystallized. It was confirmed that methyl L-sorboside formed α-pyranose with a 2 C 5 conformation and crystallized with one water molecule of crystallization. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming a three-dimensional network. The unit-cell volume of the title compound, methyl L-sorboside monohydrate, is 481.13 (2) Å3 (Z = 2), which is about 108.16 Å3 (29.0%) greater than that of half the amount of the chemical α-L-sorbose [745.94 (2) Å3 (Z = 4)].

A new polymorph of bis[2,6-bis(1H-benzimidazol-2-yl-κN3)pyridinido-κN]zinc(II)

2012 ◽  
Vol 69 (1) ◽  
pp. 47-51 ◽  
Author(s):  
Miguel Angel Harvey ◽  
Sebastián Suarez ◽  
Fabio Doctorovich ◽  
Ricardo Baggio
Keyword(s):  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Acta Cryst ◽  
Space Group ◽  
Twofold Axis ◽  
Present Structure

The title compound, [Zn(C19H12N5)2], crystallizes in the tetragonal space groupP43212, with the monomer residing on a twofold axis. The imidazole N-bound H atoms are disordered over the two positions, with refined occupancies of 0.59 (3) and 0.41 (3). The strong similarities to, and slight differences from, a reportedP42212 polymorph which has a 50% smaller unit-cell volume [Harvey, Baggio, Muñoz & Baggio (2003).Acta Cryst.C59, m283–m285], to which the present structure bears a group–subgroup relationship, are discussed.

Electron–phonon interaction in three-, two- and one-dimensional ternary mixed crystals

2016 ◽  
Vol 30 (15) ◽  
pp. 1650182
Author(s):  
Junhua Hou ◽  
Yunpeng Fan
Keyword(s):  
Cell Volume ◽  
Effective Mass ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Unit Cell ◽  
Mixed Crystals ◽  
Phonon Interaction ◽  
One Dimensional ◽  
Electron Phonon Interaction ◽  
Self Trapping

The electron–phonon (e–p) interaction in three-dimensional (3D), two-dimensional (2D) and one-dimensional (1D) ternary mixed crystals is studied. The e–p interaction Hamiltonians including the unit cell volume variation in ternary mixed crystals are obtained by using the modified random-element-isodisplacement model and Born–Huang method. The polaronic self-trapping energy and renormalized effective mass of GaAs[Formula: see text]Sb[Formula: see text], GaP[Formula: see text]As[Formula: see text] and GaP[Formula: see text]Sb[Formula: see text] compounds are numerically calculated. It is confirmed theoretically that the nonlinear variation of the self-trapping energy and effective mass with the composition is essential and the unit cell volume effects cannot be neglected except the weak e–p coupling. The dimensional effect cannot also be ignored.

X-ray diffraction data of 4-phenyl-6-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one and its synthetic precursor N-[4-(trifluoromethyl)phenyl]cinnamamide

2016 ◽  
Vol 31 (3) ◽  
pp. 233-239
Author(s):  
Jose H. Quintana Mendoza ◽  
J. A. Henao ◽  
Carlos E. Rondón Flórez ◽  
Carlos E. Puerto Galvis ◽  
Vladimir V. Kouznetsov
Keyword(s):  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters

The title compound, the 4-phenyl-6-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one (4) with chemical formula: (C16H12F3NO), was synthesized from N-[4-(trifluoromethyl)phenyl]cinnamamide (3), chemical formula: (C16H12F3NO), through an intramolecular cyclization mediated by triflic acid. Preliminary molecular characterization of both compounds was performed by Fourier transform infrared spectroscopy, gas chromatography mass spectrometry, and nuclear magnetic resonance spectroscopy (1H, 13C); crystallographic characterization was completed by X-ray diffraction of polycrystalline samples. The title compound 4 crystallized in a monoclinic system and unit-cell parameters are reported [a = 16.002 (3), b = 5.170 (1), c = 17.733 (3) Å, β = 111.11 (2)°, unit-cell volume V = 1368.5 (3) Å3, Z = 4] P21/c (No. 14) space group; the title compound 3 crystallized in a monoclinic system and unit-cell parameters are reported [a = 12.902 (2), b = 5.144 (1), c = 20.513 (5) Å, β = 91.67 (2)°, unit-cell volume V = 1360.7 (4) Å3, Z = 4] P21/c (No. 14) space group.

scholarly journals Ethyl α-L-sorboside

IUCrData ◽  
2020 ◽  
Vol 5 (12) ◽  
Author(s):  
Natsumi Nagayama ◽  
Norito Taniguchi ◽  
Mao Matsumoto ◽  
Kei Takeshita ◽  
Tomohiko Ishii
Keyword(s):  
Hydrogen Bonds ◽  
Cell Volume ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Unit Cell ◽  
Rare Sugar ◽  
Dimensional Network

Ethyl L-sorboside, C8H16O6, was prepared from the rare sugar L-sorbose, C6H12O6, and crystallized. It was confirmed that ethyl L-sorboside formed α-pyranose with a 2 C 5 conformation. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming a three-dimensional network. The unit-cell volume of the title ethyl α-L-sorboside is 940.63 Å3 (Z = 4), which is about 194.69 Å3 (26.1%) bigger than that of L-sorbose [745.94 Å3 (Z = 4)].

scholarly journals Crystal structure of β-D,L-allose

2015 ◽  
Vol 71 (2) ◽  
pp. o139-o139 ◽  
Author(s):  
Tomohiko Ishii ◽  
Tatsuya Senoo ◽  
Taro Kozakai ◽  
Kazuhiro Fukada ◽  
Genta Sakane
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Cell Volume ◽  
Title Compound ◽  
Three Dimensional ◽  
Equimolar Mixture ◽  
Bond Forming ◽  
Compound C

The title compound, C6H12O6, a C-3 position epimer of glucose, was crystallized from an equimolar mixture of D- and L-allose. It was confirmed that D-allose (L-allose) formed β-pyranose with a4C1(1C4) conformation in the crystal. In the crystal, molecules are linked by O—H...O hydrogen bond, forming a three-dimensional framework. The cell volume of the racemic β-D,L-allose is 739.36 (3) Å3, which is about 10 Å3smaller than that of chiral β-D-allose [V= 751.0 (2) Å3].

scholarly journals Single Crystal X-Ray Structural Investigation of Alluaudite Related Monophosphate Na2FeMn2(PO4)3

2010 ◽  
Vol 12 (3,4) ◽  
pp. 213
Author(s):  
Nezha Dridi ◽  
El Hassan Arbib ◽  
El Hassan Karni ◽  
Francesco Capitelli ◽  
Brahim Elouadi
Keyword(s):  
Single Crystal ◽  
Cell Volume ◽  
Unit Cell Volume ◽  
Structural Investigation ◽  
Three Dimensional ◽  
Structural Type ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network

<p>The compound Na<sub>2</sub>FeMn<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> has been successfully isolated with the alluaudite structural type. Accurate single crystal X-Ray diffraction has allowed solving the structure with reliability factors of R<sub>1</sub> and Rw equal to 0.0322 and 0.0790 respectively. It was found that the symmetry is monoclinic with a space group of C2/c and lattice parameters: a = 12.180(2) Å, b = 12.660(2) Å, c = 6.500(2) Å, b = 114.528(3)(°), unit cell volume = 911.8(3) Å<sup>3</sup>, Z = 8 and d<sub>cal.</sub>=3.618 g.cm<sup>-3</sup>. Three-dimensional network is formed by the [MnO<sub>6</sub>] octahedra linked in pairs to form Mn-based octahedral dimers: ([Mn<sub>2</sub>O<sub>10</sub>]). Each dimer shares six vertices with six tetrahedra [P(2)O<sub>4</sub>] to form sheets within the plane (100). The latter are connected by tetrahedra [P(1)O<sub>4</sub>] delimiting cages and tunnels which house either Fe<sup>3+</sup> or Na<sup>+</sup> cations. Each [FeO<sub>6</sub>] octahedron is linked to two [Mn<sub>2</sub>O<sub>10</sub>] dimers belonging to two adjacent sheets to form mixed Fe-Mn chains of the type: - Fe<sup>3+</sup> - Mn<sup>2+</sup> - Mn<sup>2+</sup> - Fe<sup>3+</sup> - Mn<sup>2+</sup> - Mn<sup>2+</sup> - Fe<sup>3+</sup> - ..., running along the direction [101].<strong></strong></p>

scholarly journals Crystal structure of lutetium aluminate (LUAM), Lu4Al2O9

2020 ◽  
Vol 76 (5) ◽  
pp. 752-755
Author(s):  
Rayko Simura ◽  
Hisanori Yamane
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Single Crystal ◽  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Molar Ratio ◽  
Lanthanide Series ◽  
Two Component

The crystal structure of the title compound containing lutetium, the last element in the lanthanide series, was determined using a single crystal prepared by heating a pressed pellet of a 2:1 molar ratio mixture of Lu2O3 and Al2O3 powders in an Ar atmosphere at 2173 K for 4 h. Lu4Al2O9 is isostructural with Eu4Al2O9 and composed of Al2O7 ditetrahedra and Lu-centered six- and sevenfold oxygen polyhedra. The unit-cell volume, 787.3 (3) Å3, is the smallest among the volumes of the rare-earth (RE) aluminates, RE 4Al2O9. The crystal studied was refined as a two-component pseudo-merohedric twin.

X-ray powder diffraction data for 5-chloro-N-(4-(5,6-dihydro-3-(4-morpholinyl)-2-oxo-1(2H)-pyridinyl)phenyl)-pentanamide, C20H26ClN3O3

2016 ◽  
Vol 31 (2) ◽  
pp. 159-161 ◽  
Author(s):  
Qing Wang ◽  
Dan Guo ◽  
Bin Tang ◽  
Hui Li
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Fxa Inhibitor

Apixaban (Eliquis®) is a novel oral pyrazole-based direct FXa inhibitor. The title compound is an intermediate in the synthesis of the anticoagulant, Apixaban. X-ray powder diffraction data for the title compound, are reported [a = 9.511(5) Å, b = 18.539(2) Å, c = 5.645(3) Å, α = 90°, β = 101.813(1)°, γ = 90°, unit-cell volume V = 974.28 Å3, Z = 2, ρcal = 1.336 g cm−3, and space group P2]. All measured lines were indexed and are consistent with the P2 space group. No detectable impurities were observed.

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