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Information card for entry 2020415
Preview
| Coordinates | 2020415.cif |
|---|---|
| Structure factors | 2020415.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [3,5-Bis(trifluoromethyl)phenyl]bis[2-(trifluoromethyl)phenyl]borane |
|---|---|
| Formula | C22 H11 B F12 |
| Calculated formula | C22 H11 B F12 |
| Title of publication | Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes |
| Authors of publication | Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 189 - 197 |
| a | 8.3748 ± 0.0006 Å |
| b | 18.2499 ± 0.0009 Å |
| c | 27.5695 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4213.7 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0954 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.818 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020415.cif 2020415.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020415.cif 2020415.hkl |
| 181468 | 2016-04-04 | cif/ Updating files of 2020415, 2020416, 2020417, 2020418, 2020419 Original log message: Adding full bibliography for 2020415--2020419.cif. |
2020415.cif 2020415.hkl |
| 176408 | 2016-02-13 | cif/ hkl/ Adding structures of 2020415, 2020416, 2020417, 2020418, 2020419 via cif-deposit CGI script. |
2020415.cif 2020415.hkl |
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Users of the data should acknowledge the original authors of the
structural data.