Information card for entry 2012657

Structure parameters

• Chemical name: 4-Aminobenzenesulfonic acid
• Formula: C6 H7 N O3 S
• Calculated formula: C6 H7 N O3 S
• SMILES: c1([NH3+])ccc(S(=O)(=O)[O-])cc1
• Title of publication: A quasi-diamondoid hydrogen-bonded framework in anhydrous sulfanilic acid
• Authors of publication: Low, John N.; Glidewell, Christopher; .
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o209 - o211
• a: 7.5113 ± 0.0014 Å
• b: 7.2791 ± 0.0013 Å
• c: 13.898 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 759.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes