Information card for entry 2214114

Structure parameters

• Chemical name: N,N-Bis(5-bromo-2-thienylsulfonyl)-3-nitroaniline
• Formula: C14 H8 Br2 N2 O6 S4
• Calculated formula: C14 H8 Br2 N2 O6 S4
• SMILES: Brc1sc(S(=O)(=O)N(S(=O)(=O)c2sc(Br)cc2)c2cc(N(=O)=O)ccc2)cc1
• Title of publication: <i>N</i>,<i>N</i>-Bis(5-bromo-2-thienylsulfonyl)-3-nitroaniline
• Authors of publication: Shao-Miao Lin; Mei Zheng; Jing Xiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3177 - o3177
• a: 8.5147 ± 0.0007 Å
• b: 9.3674 ± 0.0007 Å
• c: 13.7585 ± 0.0011 Å
• α: 103.109 ± 0.001°
• β: 100.81 ± 0.001°
• γ: 105.155 ± 0.001°
• Cell volume: 995.42 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes