Information card for entry 2205224

Structure parameters

• Chemical name: n-Butyl acetate
• Formula: C6 H12 O2
• Calculated formula: C6 H12 O2
• SMILES: C(=O)(OCCCC)C
• Title of publication: <i>n</i>-Butyl acetate
• Authors of publication: Howard A. Shallard-Brown; David J. Watkin; Andrew R. Cowley
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o561 - o562
• a: 4.7272 ± 0.0001 Å
• b: 7.6955 ± 0.0003 Å
• c: 10.1387 ± 0.0004 Å
• α: 100.743 ± 0.0013°
• β: 96.0038 ± 0.0015°
• γ: 99.3371 ± 0.0018°
• Cell volume: 354.09 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes