Information card for entry 2100340

Structure parameters

• Common name: pinacol
• Chemical name: 2,3-dimethyl-2,3-butanediol
• Formula: C6 H14 O2
• Calculated formula: C6 H14 O2
• SMILES: CC(C(O)(C)C)(O)C
• 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: 16.36 ± 0.003 Å
• b: 16.219 ± 0.003 Å
• c: 10.942 ± 0.002 Å
• α: 90°
• β: 90.96 ± 0.03°
• γ: 90°
• Cell volume: 2903 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes