Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020419
Preview
| Coordinates | 2020419.cif |
|---|---|
| Structure factors | 2020419.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2,6-bis(trifluoromethyl)phenyl]fluoroborane |
|---|---|
| Formula | C16 H6 B F13 |
| Calculated formula | C16 H6 B F13 |
| SMILES | B(F)(c1c(cccc1C(F)(F)F)C(F)(F)F)c1c(cccc1C(F)(F)F)C(F)(F)F |
| 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 | 12.9807 ± 0.0015 Å |
| b | 9.2709 ± 0.0009 Å |
| c | 15.269 ± 0.002 Å |
| α | 90° |
| β | 113.455 ± 0.009° |
| γ | 90° |
| Cell volume | 1685.7 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020419.cif 2020419.hkl |
| 181468 | 2016-04-04 | cif/ Updating files of 2020415, 2020416, 2020417, 2020418, 2020419 Original log message: Adding full bibliography for 2020415--2020419.cif. |
2020419.cif 2020419.hkl |
| 176408 | 2016-02-13 | cif/ hkl/ Adding structures of 2020415, 2020416, 2020417, 2020418, 2020419 via cif-deposit CGI script. |
2020419.cif 2020419.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.