Information card for entry 7240821

Structure parameters

• Common name: dicyclohexylammonium diphenylacetete
• Formula: C26 H35 N O2
• Calculated formula: C26 H35 N O2
• SMILES: [O-]C(=O)C(c1ccccc1)c1ccccc1.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.727 ± 0.0007 Å
• b: 9.4987 ± 0.0012 Å
• c: 10.431 ± 0.0013 Å
• α: 95.286 ± 0.002°
• β: 90.783 ± 0.002°
• γ: 103.644 ± 0.002°
• Cell volume: 548.71 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No