Information card for entry 4508174

Structure parameters

• Formula: C12 H10 Br N3 O4 S
• Calculated formula: C12 H10 Br N3 O4 S
• SMILES: Brc1c(NS(=O)(=O)c2ccc(N)cc2)ccc(N(=O)=O)c1
• Title of publication: Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks
• Authors of publication: Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4002
• a: 14.74 ± 0.004 Å
• b: 5.845 ± 0.003 Å
• c: 16.093 ± 0.005 Å
• α: 90°
• β: 92.37 ± 0.02°
• γ: 90°
• Cell volume: 1385.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No