Information card for entry 2100268

Structure parameters

• Common name: Cyclobutanol
• Formula: C4 H8 O
• Calculated formula: C4 H8 O
• SMILES: C1(O)CCC1
• Title of publication: The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)
• Authors of publication: Dave Allan, D
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: 449 - 454
• a: 9.3312 ± 0.0015 Å
• b: 13.642 ± 0.002 Å
• c: 13.619 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No