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Information card for entry 7245901
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| Coordinates | 7245901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine tribromobenzene |
|---|---|
| Formula | C27 H15 Br3 Cl3 N3 O3 |
| Calculated formula | C27 H15 Br3 Cl3 N3 O3 |
| Title of publication | Crystal structures of 5-bromo-1-arylpyrazoles and their halogen bonding features |
| Authors of publication | Popa, Marcel Mirel; Shova, Sergiu; Dascalu, Mihaela; Caira, Mino R.; Dumitrascu, Florea |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 1 |
| Pages of publication | 86 - 94 |
| a | 15.25 ± 0.002 Å |
| b | 15.25 ± 0.002 Å |
| c | 6.8149 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1372.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281409 (current) | 2023-03-04 | cif/ Updating files of 7245901, 7245902, 7245903, 7245904, 7245905, 7245906 Original log message: Adding full bibliography for 7245901--7245906.cif. |
7245901.cif |
| 279517 | 2022-11-24 | cif/ Adding structures of 7245901, 7245902, 7245903, 7245904, 7245905, 7245906 via cif-deposit CGI script. |
7245901.cif |
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Users of the data should acknowledge the original authors of the
structural data.