Information card for entry 2100479

Structure parameters

• Chemical name: S,S-1,2-dicyclohexylethane-1,2-diol
• Formula: C14 H26 O2
• Calculated formula: C14 H26 O2
• SMILES: O[C@@H](C1CCCCC1)[C@@H](O)C1CCCCC1
• Title of publication: S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule
• Authors of publication: Patrick, Brian O.; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 488 - 497
• a: 5.54 ± 0.001 Å
• b: 41.653 ± 0.006 Å
• c: 12.025 ± 0.002 Å
• α: 90°
• β: 90.33 ± 0.01°
• γ: 90°
• Cell volume: 2774.8 ± 0.8 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No