Information card for entry 2104178

Structure parameters

• Chemical name: 1,4-cyclohexane-1,4-diol (mixed isomers, disordered)
• 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: 6.5263 ± 0.0003 Å
• b: 11.527 ± 0.001 Å
• c: 14.2082 ± 0.0003 Å
• α: 90°
• β: 100.123 ± 0.006°
• γ: 90°
• Cell volume: 1052.22 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1584
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1721
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes