Information card for entry 2102860

Structure parameters

• Chemical name: rac-trans-1,2-cyclohexanediol
• Formula: C6 H12 O2
• Calculated formula: C6 H12 O2
• SMILES: O[C@@H]1CCCC[C@H]1O.O[C@H]1CCCC[C@@H]1O
• Title of publication: Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol
• Authors of publication: Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: 433 - 447
• a: 18.578 ± 0.005 Å
• b: 10.007 ± 0.003 Å
• c: 7.272 ± 0.002 Å
• α: 90°
• β: 96.32 ± 0.02°
• γ: 90°
• Cell volume: 1343.7 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes