Information card for entry 2014519

Structure parameters

• Common name: cis-4-aminocyclohexane carboxylic acid hemihydrate
• Chemical name: cis-4-ammoniocyclohexanecarboxylate hemihydrate
• Formula: C7 H14 N O2.5
• Calculated formula: C7 H14 N O2.5
• SMILES: [O-]C(=O)C1CCC([NH3+])CC1.O
• Title of publication: Hydrogen-bonding patterns in <i>cis</i>-4-ammoniocyclohexanecarboxylate hemihydrate
• Authors of publication: Edward E. Ávila; Asiloé J. Mora; Gerzon E. Delgado; Belkis M. Ramírez; Alí Bahsas; Sonia Koteich
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o759 - o761
• a: 19.871 ± 0.004 Å
• b: 6.1614 ± 0.0011 Å
• c: 13.475 ± 0.002 Å
• α: 90°
• β: 104.452 ± 0.003°
• γ: 90°
• Cell volume: 1597.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes