Information card for entry 2207101

Structure parameters

• Chemical name: 3,4-Dinitro-N,N,N',N'-tetraphenylthiophene-2,5-diamine
• Formula: C28 H20 N4 O4 S
• Calculated formula: C28 H20 N4 O4 S
• SMILES: s1c(N(c2ccccc2)c2ccccc2)c(N(=O)=O)c(N(=O)=O)c1N(c1ccccc1)c1ccccc1
• Title of publication: 3,4-Dinitro-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraphenylthiophene-2,5-diamine
• Authors of publication: Huang, Ping-Hsin; Shen, Jiun-Yi; Chang, Yu-Tang; Wen, Yuh-Sheng; Yeh, Ming-Chang P.; Lin, Jiann T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3315 - o3316
• a: 9.9075 ± 0.0004 Å
• b: 19.0621 ± 0.0007 Å
• c: 13.5418 ± 0.0005 Å
• α: 90°
• β: 108.977 ± 0.002°
• γ: 90°
• Cell volume: 2418.47 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes