Information card for entry 2100564

Structure parameters

• Formula: C4 H10 O
• Calculated formula: C4 H10 O
• SMILES: OC(C)(C)C
• Title of publication: Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O)
• Authors of publication: P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 599 - 605
• a: 18.0946 ± 0.0013 Å
• b: 18.0946 ± 0.0013 Å
• c: 8.4041 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2383 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No