Information card for entry 2208379

Structure parameters

• Chemical name: adamantane-1,2-diol
• Formula: C10 H16 O2
• Calculated formula: C10 H16 O2
• SMILES: OC12[C@@H](O)C3C[C@H](C[C@H](C3)C2)C1.OC12[C@H](O)C3C[C@@H](C[C@@H](C3)C2)C1
• Title of publication: Adamantane-1,2-diol
• Authors of publication: Mo Aung Myint; Price, Jason R.; Eng Wui Tan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1139 - o1140
• a: 9.6159 ± 0.0003 Å
• b: 20.6781 ± 0.0007 Å
• c: 8.3921 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1668.67 ± 0.09 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1758
• 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: No
• Has Fobs: No