Information card for entry 4000418

Structure parameters

• Common name: Guanidinium heptylbenzenesulfonate
• Formula: C14 H25 N3 O3 S
• Calculated formula: C14 H25 N3 O3 S
• SMILES: NC(=[NH2+])N.CCCCCCCc1ccc(cc1)S(=O)(=O)[O-]
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 7.1549 ± 0.0007 Å
• b: 11.9854 ± 0.0012 Å
• c: 20.579 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No