Information card for entry 1519977

Structure parameters

• Chemical name: Sodium aniline-2-sulphonate
• Formula: C6 H6 N Na O3 S
• Calculated formula: C6 H6 N Na O3 S
• SMILES: [Na+].c1(c(cccc1)N)S(=O)(=O)[O-]
• Title of publication: Sodium aniline-2-sulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 592
• a: 14.0939 ± 0.0006 Å
• b: 4.9227 ± 0.0002 Å
• c: 11.3731 ± 0.0005 Å
• α: 90°
• β: 97.321 ± 0.003°
• γ: 90°
• Cell volume: 782.63 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No