Information card for entry 2102891

Structure parameters

• Formula: C13 H9 Br N2 O2 S
• Calculated formula: C13 H9 Br N2 O2 S
• SMILES: S(=O)(=O)(Nc1ccc(Br)cc1)c1ccc(cc1)C#N
• Title of publication: Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures
• Authors of publication: Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: 621 - 632
• a: 27.0722 ± 0.0008 Å
• b: 27.0722 ± 0.0008 Å
• c: 9.4838 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6019.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes