Information card for entry 2215075

Structure parameters

• Chemical name: 5-Bromothiophene-2-sulfonic acid
• Formula: C4 H3 Br O3 S2
• Calculated formula: C4 H3 Br O3 S2
• SMILES: Brc1sc(S(=O)(=O)O)cc1
• Title of publication: 5-Bromothiophene-2-sulfonic acid
• Authors of publication: Jian-Ping Liu; Yu-Bin Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3697 - o3697
• a: 13.7633 ± 0.0016 Å
• b: 14.454 ± 0.0017 Å
• c: 7.702 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes