Information card for entry 8102375

Structure parameters

• Chemical name: (E)-N-(4-(dimethylamino)benzylidene)-3-(2,4-dinitrophenylthio)-5- (4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
• Formula: C24 H21 N7 O5 S
• Calculated formula: C24 H21 N7 O5 S
• SMILES: S(c1nnc(n1/N=C/c1ccc(N(C)C)cc1)c1ccc(OC)cc1)c1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: Crystal structure of (E)-N-(4-(dimethylamino)benzylidene)-3-(2,4-dinitrophenylthio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine, C24H21N7O5S
• Authors of publication: Qi-Chun Ding; Li-Xue Zhang; Jian-Yu Jin; Xin-Xiang Lei; Mao-Lin Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 98
• a: 8.695 ± 0.002 Å
• b: 10.724 ± 0.003 Å
• c: 13.053 ± 0.003 Å
• α: 77.489 ± 0.004°
• β: 89.409 ± 0.004°
• γ: 88.171 ± 0.004°
• Cell volume: 1187.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No