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Information card for entry 2311094
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| Coordinates | 2311094.cif |
|---|---|
| Structure factors | 2311094.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (E)-5-Phenyl-pent-1-enyl-boronic acid |
|---|---|
| Formula | C11 H15 B O2 |
| Calculated formula | C11 H15 B O2 |
| SMILES | B(/C=C/CCCc1ccccc1)(O)O |
| Title of publication | A method to estimate statistical errors of properties derived from charge-density modelling |
| Authors of publication | Fournier, Bertrand; Guillot, Beno\?ît; Lecomte, Claude; Escudero-Adán, Eduardo C.; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 170 - 183 |
| a | 7.52 ± 0.0001 Å |
| b | 9.3837 ± 0.0001 Å |
| c | 30.712 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2167.21 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0375 |
| Weighted residual factors for all reflections included in the refinement | 0.0393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207651 (current) | 2018-05-03 | cif/ hkl/ Adding structures of 2311094 via cif-deposit CGI script. |
2311094.cif 2311094.hkl |
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