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Information card for entry 2020594
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| Coordinates | 2020594.cif |
|---|---|
| Structure factors | 2020594.hkl |
| Original IUCr paper | HTML |
| Common name | Acetic anhydride |
|---|---|
| Chemical name | Ethanoic anhydride |
| Formula | C4 H6 O3 |
| Calculated formula | C4 H6 O3 |
| SMILES | C(=O)(C)OC(=O)C |
| Title of publication | Acetic anhydride at 100K: the first crystal structure determination |
| Authors of publication | Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 753 - 757 |
| a | 8.0707 ± 0.0014 Å |
| b | 7.8733 ± 0.0013 Å |
| c | 7.9305 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 503.93 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186847 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2020594 via cif-deposit CGI script. |
2020594.cif 2020594.hkl |
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Users of the data should acknowledge the original authors of the
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