Information card for entry 7240820

Structure parameters

• Common name: dicyclohexylammonium formate
• Formula: C13 H25 N O2
• Calculated formula: C13 H25 N O2
• SMILES: [O-]C=O.[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: 19.216 ± 0.003 Å
• b: 8.1118 ± 0.0009 Å
• c: 16.8987 ± 0.0019 Å
• α: 90°
• β: 94.372 ± 0.004°
• γ: 90°
• Cell volume: 2626.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No