Information card for entry 7212489

Structure parameters

• Common name: cyclohexylammonium benzoate
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: [O-]C(=O)c1ccccc1.[NH3+]C1CCCCC1
• Title of publication: Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2398
• a: 6.4832 ± 0.0007 Å
• b: 21.423 ± 0.002 Å
• c: 45.021 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6252.9 ± 1.1 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No