Information card for entry 2104177

Structure parameters

• Chemical name: cis-1,4-cyclohexane-1,4-diol-trans-1,4-cyclohexane-1,4-diol (2/1)
• Formula: C18 H36 O6
• Calculated formula: C18 H36 O6
• SMILES: O[C@H]1CC[C@H](CC1)O.O[C@H]1CC[C@H](CC1)O.O[C@@H]1CC[C@H](CC1)O
• Title of publication: Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol
• Authors of publication: Loehlin, James H.; Lee, Michelle; Woo, Christina M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 583 - 588
• a: 6.453 ± 0.002 Å
• b: 11.678 ± 0.004 Å
• c: 13.396 ± 0.004 Å
• α: 90°
• β: 101.378 ± 0.006°
• γ: 90°
• Cell volume: 989.7 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.2322
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes