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Information card for entry 2242834
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| Coordinates | 2242834.cif |
|---|---|
| Structure factors | 2242834.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2-Acetylferrocen-1-yl)boronic acid |
|---|---|
| Formula | C12 H13 B Fe O3 |
| Calculated formula | C12 H13 B Fe O3 |
| SMILES | [c]12(B(O)O)[cH]3[cH]4[cH]5[c]1(C(=O)C)[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12 |
| Title of publication | Crystal structure of (2-acetylferrocen-1-yl)boronic acid |
| Authors of publication | Preuss, Andrea; Korb, Marcus; Lang, Heinrich |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 268 - 271 |
| a | 7.7627 ± 0.0003 Å |
| b | 11.7335 ± 0.0005 Å |
| c | 12.7969 ± 0.0005 Å |
| α | 90° |
| β | 98.527 ± 0.004° |
| γ | 90° |
| Cell volume | 1152.7 ± 0.08 Å3 |
| Cell temperature | 116 ± 2 K |
| Ambient diffraction temperature | 116 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213389 (current) | 2019-01-30 | cif/ hkl/ Adding structures of 2242834 via cif-deposit CGI script. |
2242834.cif 2242834.hkl |
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Users of the data should acknowledge the original authors of the
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