Information card for entry 2221808

Structure parameters

• Common name: 4-{[(4-Bromophenyl)sulfonyl]amino}benzoic acid
• Chemical name: 4-(4-Bromobenzenesulfonamido)benzoic acid
• Formula: C13 H10 Br N O4 S
• Calculated formula: C13 H10 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)O)cc1
• Title of publication: 4-(4-Bromobenzenesulfonamido)benzoic acid
• Authors of publication: Khan, Islam Ullah; Mustafa, Ghulam; Arshad, Muhammad Nadeem; Shafiq, Muhammad; Sharif, Shahzad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1073
• a: 5.1344 ± 0.0005 Å
• b: 13.1713 ± 0.0011 Å
• c: 20.0224 ± 0.0019 Å
• α: 90°
• β: 91.73 ± 0.005°
• γ: 90°
• Cell volume: 1353.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1153
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes