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Information card for entry 1547255
Preview
| Coordinates | 1547255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H14 O5 |
|---|---|
| Calculated formula | C10 H14 O5 |
| SMILES | [C@@]12(C=CC=C[C@H]1OC(C)(C)O2)C(=O)O.O |
| Title of publication | A Cobalt Complex of a Microbial Arene Oxidation Product |
| Authors of publication | Van der Waals, Dominic; Pugh, Thomas; Ali Kahn, Monica; Stewart, Alan J. W.; Johnson, Andrew L.; Lewis, Simon E. |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2011 |
| Journal volume | 5 |
| Pages of publication | 80 |
| a | 8.106 ± 0.0001 Å |
| b | 10.241 ± 0.0003 Å |
| c | 12.952 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1075.19 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201074 (current) | 2017-09-20 | cif/ Adding structures of 1547255 via cif-deposit CGI script. |
1547255.cif |
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Users of the data should acknowledge the original authors of the
structural data.