Information card for entry 2020987

Structure parameters

• Common name: Sulfanilic acid dihydrate
• Chemical name: 4-Aminobenzene-1-sulfonic acid dihydrate
• Formula: C6 H11 N O5 S
• Calculated formula: C6 H11 N O5 S
• SMILES: S(=O)(=O)([O-])c1ccc([NH3+])cc1.O.O
• Title of publication: The ephemeral dihydrate of sulfanilic acid
• Authors of publication: Langenstück, Stefanie; Zhao, Chenchen; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 7 - 12
• a: 11.3338 ± 0.0006 Å
• b: 5.765 ± 0.0003 Å
• c: 13.9048 ± 0.0008 Å
• α: 90°
• β: 110.371 ± 0.0011°
• γ: 90°
• Cell volume: 851.71 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes