Information card for entry 2221589

Structure parameters

• Common name: 4-guanidinobenzenesulfonic acid
• Chemical name: 4-{[amino(inimio)methyl]amino}benzenesulfonate
• Formula: C7 H9 N3 O3 S
• Calculated formula: C7 H9 N3 O3 S
• SMILES: c1cc(ccc1S(=O)(=O)[O-])NC(=[NH2+])N
• Title of publication: 4-Guanidinobenzenesulfonic acid
• Authors of publication: Wang, Wei-Feng; Wei, Chang-Mei; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o980
• a: 7.9967 ± 0.0009 Å
• b: 11.92 ± 0.0013 Å
• c: 19.721 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes