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Information card for entry 7048250
Preview
| Coordinates | 7048250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 B F3 N3 |
|---|---|
| Calculated formula | C18 H15 B F3 N3 |
| Title of publication | Thermal dehydrochlorination in the 4-fluoroaniline-trichloroborane system: identification of reactive intermediates involved in the formation of B,B',B''-trichloro-N,N',N''-tri((4-fluoro)phenyl)borazine. |
| Authors of publication | Hahn, Jennifer; Krieg, Matthias; Keck, Constanze; Maichle-Mössmer, Cäcilia; Fink, Reinhold F.; Bettinger, Holger F. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 48 |
| Pages of publication | 17304 - 17316 |
| a | 8.377 ± 0.007 Å |
| b | 10.109 ± 0.009 Å |
| c | 10.309 ± 0.009 Å |
| α | 99.27 ± 0.02° |
| β | 112.227 ± 0.016° |
| γ | 90.341 ± 0.017° |
| Cell volume | 795.4 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7048250.cif |
| 229726 | 2019-11-17 | cif/ Updating files of 7048248, 7048249, 7048250 Original log message: Adding full bibliography for 7048248--7048250.cif. |
7048250.cif |
| 212189 | 2018-11-27 | cif/ Adding structures of 7048248, 7048249, 7048250 via cif-deposit CGI script. |
7048250.cif |
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Users of the data should acknowledge the original authors of the
structural data.