Information card for entry 2229422

Structure parameters

• Chemical name: Adamantan-1-aminium <i>p</i>-toluenesulfonate
• Formula: C17 H25 N O3 S
• Calculated formula: C17 H25 N O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.[NH3+]C12CC3CC(C2)CC(C1)C3
• Title of publication: Adamantan-1-aminium <i>p</i>-toluenesulfonate
• Authors of publication: Zhang, Yi; Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o543
• a: 6.464 ± 0.002 Å
• b: 11.589 ± 0.004 Å
• c: 22.562 ± 0.008 Å
• α: 92.975 ± 0.004°
• β: 94.034 ± 0.005°
• γ: 96.408 ± 0.005°
• Cell volume: 1672.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes