Information card for entry 2100342

Structure parameters

• Common name: pinacol monohydrate
• Chemical name: 2,3-dimethyl-2,3-butanediol monohydrate
• Formula: C6 H16 O3
• Calculated formula: C6 H16 O3
• SMILES: CC(C(O)(C)C)(O)C.O
• Title of publication: The unusual phases of anhydrous and hydrated pinacol
• Authors of publication: Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: 689 - 699
• a: 10.582 ± 0.002 Å
• b: 7.3637 ± 0.0015 Å
• c: 10.587 ± 0.002 Å
• α: 90°
• β: 92.13 ± 0.03°
• γ: 90°
• Cell volume: 824.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes