Information card for entry 2015505

Structure parameters

• Chemical name: Anilinium chloride‒N-phenyl-4-bromobenzenesulfonamide (1/1)
• Formula: C18 H18 Br Cl N2 O2 S
• Calculated formula: C18 H18 Br Cl N2 O2 S
• SMILES: Brc1ccc(S(=O)(=O)Nc2ccccc2)cc1.c1(ccccc1)[NH3+].[Cl-]
• Title of publication: The anilinium chloride adduct of 4-bromo-<i>N</i>-phenylbenzenesulfonamide
• Authors of publication: Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o470 - o472
• a: 5.6705 ± 0.0004 Å
• b: 9.9954 ± 0.0007 Å
• c: 17.3234 ± 0.0012 Å
• α: 83.137 ± 0.004°
• β: 81.655 ± 0.004°
• γ: 77.163 ± 0.003°
• Cell volume: 943.31 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes