Information card for entry 2100343

Structure parameters

• Common name: pinacol hexahydrate
• Chemical name: 2,3-dimethyl-2,3-butanediol hexahydrate
• Formula: C6 H26 O8
• Calculated formula: C6 H26 O8
• 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: 6.308 ± 0.002 Å
• b: 6.321 ± 0.002 Å
• c: 15.759 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 628.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0941
• 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