Information card for entry 4000420

Structure parameters

• Common name: guandinium dodecylbenzenesulfonate
• Formula: C19 H35 N3 O3 S
• Calculated formula: C19 H35 N3 O3 S
• SMILES: NC(=[NH2+])N.CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)[O-]
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 7.9093 ± 0.0016 Å
• b: 10.18 ± 0.002 Å
• c: 54.544 ± 0.011 Å
• α: 90°
• β: 93.94 ± 0.03°
• γ: 90°
• Cell volume: 4381.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.179
• Residual factor for significantly intense reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.3467
• Weighted residual factors for all reflections included in the refinement: 0.365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No