Information card for entry 4500187

Structure parameters

• Formula: C12 H11 N3 O4 S
• Calculated formula: C12 H11 N3 O4 S
• SMILES: S(=O)(=O)(Nc1ccc(N(=O)=O)cc1)c1ccc(N)cc1
• Title of publication: Sulfonamide Molecular Crystals: Thermodynamic and Structural Aspects
• Authors of publication: Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1067
• a: 5.7526 ± 0.0011 Å
• b: 15.465 ± 0.003 Å
• c: 30.087 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.7 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No