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Information card for entry 2240652
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| Coordinates | 2240652.cif |
|---|---|
| Structure factors | 2240652.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-Hex-2-enoic acid |
|---|---|
| Formula | C6 H10 O2 |
| Calculated formula | C6 H10 O2 |
| SMILES | OC(=O)/C=C/CCC |
| Title of publication | Crystal structure of (<i>E</i>)-hex-2-enoic acid |
| Authors of publication | Peppel, Tim; Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o323 |
| a | 6.8556 ± 0.0003 Å |
| b | 6.9894 ± 0.0003 Å |
| c | 7.4967 ± 0.0003 Å |
| α | 79.477 ± 0.001° |
| β | 80.62 ± 0.001° |
| γ | 63.654 ± 0.001° |
| Cell volume | 315.12 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240652.cif 2240652.hkl |
| 136442 | 2015-05-13 | cif/ hkl/ Adding structures of 2240652 via cif-deposit CGI script. |
2240652.cif 2240652.hkl |
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Users of the data should acknowledge the original authors of the
structural data.