Information card for entry 2212079

Structure parameters

• Chemical name: 2-(2-bromothiophene-5-sulfonamido)benzoic acid.
• Formula: C11 H8 Br N O4 S2
• Calculated formula: C11 H8 Br N O4 S2
• SMILES: Brc1sc(S(=O)(=O)Nc2c(C(=O)O)cccc2)cc1
• Title of publication: 2-(5-Bromothiophene-2-sulfonamido)benzoic acid
• Authors of publication: Xiao-Wei Yan; Mao-Lin Hu; Jing Xiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o678 - o679
• a: 28.064 ± 0.002 Å
• b: 8.7216 ± 0.0007 Å
• c: 10.7416 ± 0.0009 Å
• α: 90°
• β: 100.932 ± 0.001°
• γ: 90°
• Cell volume: 2581.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes