Information card for entry 2105941

Structure parameters

• Common name: n-butanol
• Formula: C4 H10 O
• Calculated formula: C4 H10 O
• SMILES: C(CCC)O
• Title of publication: Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy
• Authors of publication: Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 195 - 202
• a: 5.10141 ± 0.00012 Å
• b: 5.53079 ± 0.00013 Å
• c: 9.0323 ± 0.0002 Å
• α: 79.0266 ± 0.001°
• β: 75.7579 ± 0.0009°
• γ: 78.8261 ± 0.0009°
• Cell volume: 239.586 ± 0.01 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor R(I) for significantly intense reflections: 0.028879
• Goodness-of-fit parameter for all reflections: 2.94
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes