Information card for entry 7205770

Structure parameters

• Chemical name: (cyclooctylammonium).(adamantane carboxylate)
• Formula: C19 H33 N O2
• Calculated formula: C19 H33 N O2
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(=O)[O-].C1(CCCCCCC1)[NH3+]
• Title of publication: Steric effects in hydrogen bonded columns of salts of benzoic acid and 1-adamantanecarboxylic acid with the cyclic amines CnH2n+1NH2, n = 5, 6, 7, 8 and 12
• Authors of publication: Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2849
• a: 6.4758 ± 0.0003 Å
• b: 11.2016 ± 0.0006 Å
• c: 24.5573 ± 0.0014 Å
• α: 90°
• β: 93.217 ± 0.004°
• γ: 90°
• Cell volume: 1778.56 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No