Information card for entry 7215286
| 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 |
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The link is:
https://www.crystallography.net/7215286.html
