Information card for entry 2236615

Structure parameters

• Chemical name: 4-Methoxybenzamidinium hydrogen sulfate
• Formula: C8 H12 N2 O5 S
• Calculated formula: C8 H12 N2 O5 S
• SMILES: S(=O)(=O)([O-])O.O(c1ccc(cc1)C(=[NH2+])N)C
• Title of publication: 4-Methoxybenzamidinium hydrogen sulfate
• Authors of publication: Irrera, Simona; Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3244
• a: 14.2608 ± 0.0014 Å
• b: 10.1844 ± 0.0009 Å
• c: 7.5723 ± 0.0009 Å
• α: 90°
• β: 94.206 ± 0.01°
• γ: 90°
• Cell volume: 1096.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes