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Information card for entry 2205224
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| Coordinates | 2205224.cif |
|---|---|
| Structure factors | 2205224.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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Users of the data should acknowledge the original authors of the
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