Information card for entry 4000415

Structure parameters

• Common name: guandinium ethylbenzenesulfonate
• Formula: C9 H15 N3 O3 S
• Calculated formula: C9 H15 N3 O3 S
• SMILES: [O-]S(c1ccc(cc1)CC)(=O)=O.NC(=[NH2+])N
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 7.4368 ± 0.0013 Å
• b: 21.845 ± 0.004 Å
• c: 7.2227 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1173.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No