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Information card for entry 7215286
Preview
| Coordinates | 7215286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H6 B F O2 |
|---|---|
| Calculated formula | C7 H6 B F O2 |
| SMILES | B1(OCc2c1ccc(F)c2)O |
| Title of publication | A combined experimental-computational study of benzoxaborole crystal structures |
| Authors of publication | Sene, Saad; Berthomieu, Dorothée; Donnadieu, Bruno; Richeter, Sébastien; Vezzani, Joris; Granier, Dominique; Bégu, Sylvie; Mutin, Hubert; Gervais, Christel; Laurencin, Danielle |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 4999 |
| a | 4.0277 ± 0.0002 Å |
| b | 6.3237 ± 0.0006 Å |
| c | 14.0649 ± 0.0014 Å |
| α | 97.11 ± 0.008° |
| β | 91.015 ± 0.006° |
| γ | 100.632 ± 0.007° |
| Cell volume | 349.07 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215286.cif |
| 180483 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/52. |
7215286.cif |
| 116193 | 2014-06-07 | cif/ Updating files of 7215286 Original log message: Adding full bibliography for 7215286.cif. |
7215286.cif |
| 111722 | 2014-04-26 | cif/ Adding structures of 7215286 via cif-deposit CGI script. |
7215286.cif |
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Users of the data should acknowledge the original authors of the
structural data.