Information card for entry 2018264

Structure parameters

• Common name: cyclohexylaminium hydrogen phthalate hemihydrate
• Chemical name: cyclohexylaminium 2-carboxybenzoate hemihydrate
• Formula: C14 H20 N O4.5
• Calculated formula: C14 H20 N O4.5
• SMILES: OC(=O)c1ccccc1C(=O)[O-].[NH3+]C1CCCCC1.O
• Title of publication: Self-assembled supramolecular sheet- and channel-type frameworks in the <i>p</i>-phenetidinium hydrogen phthalate and cyclohexylaminium hydrogen phthalate hemihydrate salts
• Authors of publication: Jagan, R.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o373 - o377
• a: 16.9402 ± 0.0004 Å
• b: 14.1463 ± 0.0003 Å
• c: 11.6407 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.59 ± 0.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes