Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7017075
Preview
Coordinates | 7017075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H41 B2 F6 N P2 |
---|---|
Calculated formula | C26 H41 B2 F6 N P2 |
SMILES | [B]1(F)(F)[P](c2cc(ccc2N1c1c([PH+](C(C)C)C(C)C)cc(cc1)C)C)(C(C)C)C(C)C.[B](F)(F)(F)[F-] |
Title of publication | Experimental and computational exploration of the dynamic behavior of (PNP)BF(2), a boron compound supported by an amido/bis(phosphine) pincer ligand. |
Authors of publication | Demott, Jessica C.; Surawatanawong, Panida; Barnett, Shoshanna M.; Chen, Chun-Hsing; Foxman, Bruce M.; Ozerov, Oleg V. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 43 |
Pages of publication | 11562 - 11570 |
a | 9.0396 ± 0.0007 Å |
b | 18.3375 ± 0.0013 Å |
c | 17.7856 ± 0.0013 Å |
α | 90° |
β | 94.796 ± 0.004° |
γ | 90° |
Cell volume | 2937.9 ± 0.4 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0468 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for all reflections | 0.0892 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.0892 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9978 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7017075.html
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.