Information card for entry 1507209

Structure parameters

• Common name: (3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate
• Chemical name: (3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate
• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: [NH3+]C12CC3CC(C1)CC(C2)C3.Oc1c(cc(O)cc1)C(=O)[O-]
• Title of publication: Protic pharmaceutical ionic liquids and solids: Aspects of protonics
• Authors of publication: Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.
• Journal of publication: Faraday Discussions
• Year of publication: 2012
• Journal volume: 154
• Pages of publication: 335
• a: 12.157 ± 0.003 Å
• b: 6.9992 ± 0.0017 Å
• c: 17.778 ± 0.004 Å
• α: 90°
• β: 92.728 ± 0.014°
• γ: 90°
• Cell volume: 1511 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1465
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No