Information card for entry 2100344

Structure parameters

• Common name: pinacol hemihydrate
• Chemical name: 2,3-dimethyl-2,3-butanediol hemihydrate
• Formula: C6 H15 O2.5
• Calculated formula: C6 H14 O2.5
• 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: 14.696 ± 0.002 Å
• b: 14.696 ± 0.002 Å
• c: 13.686 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2559.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes