Information card for entry 2207029

Structure parameters

• Chemical name: 2,5-Bis(4-tert-butylphenyl)-3,4-dinitrothiophene
• Formula: C24 H26 N2 O4 S
• Calculated formula: C24 H26 N2 O4 S
• SMILES: s1c(c(N(=O)=O)c(N(=O)=O)c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: 2,5-Bis(4-<i>tert</i>-butylphenyl)-3,4-dinitrothiophene
• Authors of publication: Ping-Hsin Huang; Yu-Da Cheng; Yuh-Sheng Wen; Ming-Chang P. Yeh; Jiann T. Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3168 - o3169
• a: 14.026 ± 0.003 Å
• b: 11.12 ± 0.002 Å
• c: 14.491 ± 0.003 Å
• α: 90°
• β: 99.349 ± 0.009°
• γ: 90°
• Cell volume: 2230.1 ± 0.8 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: 0.0341
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes