Information card for entry 4000416

Structure parameters

• Common name: guanidinium propylbenzenesulfonate
• Formula: C10 H17 N3 O3 S
• Calculated formula: C10 H17 N3 O3 S
• SMILES: [O-]S(c1ccc(cc1)CCC)(=O)=O.NC(=[NH2+])N
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 22.13 ± 0.002 Å
• b: 7.5101 ± 0.0008 Å
• c: 7.6858 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1277.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No