Information card for entry 2204912

Structure parameters

• Common name: 2,6-Diaminotoluene-4-sulfonic acid
• Chemical name: 2-amino-6-ammoniotoluene-4-sulfonate
• Formula: C7 H10 N2 O3 S
• Calculated formula: C7 H10 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1cc(N)c(c([NH3+])c1)C
• Title of publication: 6-Amino-2-ammoniotoluene-4-sulfonate
• Authors of publication: Huo, Li Hua; Xu, Shi Xiao; Gao, Shan; Zain, Sharifuddin M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o100 - o101
• a: 8.42 ± 0.002 Å
• b: 13.087 ± 0.003 Å
• c: 8.938 ± 0.002 Å
• α: 90°
• β: 116.45 ± 0.03°
• γ: 90°
• Cell volume: 881.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.072
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes