Information card for entry 7205766

Structure parameters

• Chemical name: (cyclododecylammonium).(benzoate)
• Formula: C19 H31 N O2
• Calculated formula: C19 H31 N O2
• SMILES: c1(ccccc1)C(=O)[O-].C1(CCCCCCCCCCC1)[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: 6.273 ± 0.0005 Å
• b: 27.265 ± 0.002 Å
• c: 10.4419 ± 0.0008 Å
• α: 90°
• β: 90.432 ± 0.002°
• γ: 90°
• Cell volume: 1785.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No