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Information card for entry 2312747
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| Coordinates | 2312747.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Benzoyl fluoride |
|---|---|
| Formula | C7 H5 F O |
| Calculated formula | C7 H5 F O |
| Title of publication | Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates. |
| Authors of publication | Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 2 |
| a | 12.592 ± 0.003 Å |
| b | 7.2274 ± 0.0017 Å |
| c | 13.473 ± 0.003 Å |
| α | 90° |
| β | 104.77 ± 0.02° |
| γ | 90° |
| Cell volume | 1185.6 ± 0.5 Å3 |
| Cell temperature | 114 ± 2 K |
| Ambient diffraction temperature | 114 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1146 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.2059 |
| Weighted residual factors for all reflections included in the refinement | 0.249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297469 (current) | 2025-01-25 | cif/ Adding structures of 2312746, 2312747 via cif-deposit CGI script. |
2312747.cif |
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