Information card for entry 7240818

Structure parameters

• Common name: dicyclohexylammonium formate hydrate
• Formula: C13 H29 N O4
• Calculated formula: C13 H29 N O4
• SMILES: O=C[O-].[NH2+](C1CCCCC1)C1CCCCC1.O.O
• 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: 5.1775 ± 0.0007 Å
• b: 17.585 ± 0.002 Å
• c: 16.534 ± 0.002 Å
• α: 90°
• β: 95.783 ± 0.002°
• γ: 90°
• Cell volume: 1497.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No