Information card for entry 4508173

Structure parameters

• Formula: C13 H13 Cl N2 O3 S
• Calculated formula: C13 H13 Cl N2 O3 S
• SMILES: Clc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1OC
• 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: 7.5991 ± 0.0016 Å
• b: 13.661 ± 0.003 Å
• c: 27.583 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2863.4 ± 1.1 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No