Information card for entry 2102886

Structure parameters

• Formula: C12 H9 Br Cl N O2 S
• Calculated formula: C12 H9 Br Cl N O2 S
• SMILES: S(=O)(=O)(Nc1ccc(Br)cc1)c1ccc(Cl)cc1
• 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: 27.045 ± 0.004 Å
• b: 27.045 ± 0.004 Å
• c: 9.1556 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5799.5 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes