Information card for entry 4508166

Structure parameters

• Formula: C12 H10 N2 O4 S
• Calculated formula: C12 H10 N2 O4 S
• SMILES: S(=O)(=O)(Nc1c(N(=O)=O)cccc1)c1ccccc1
• 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: 8.0179 ± 0.0016 Å
• b: 8.569 ± 0.003 Å
• c: 9.992 ± 0.003 Å
• α: 86.046 ± 0.018°
• β: 67.054 ± 0.012°
• γ: 77.792 ± 0.015°
• Cell volume: 617.8 ± 0.3 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No