Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115400
Preview
Coordinates | 4115400.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C90 H82 B2 Br2 Co2 P6 |
---|---|
Calculated formula | C90 H82 B2 Br2 Co2 P6 |
SMILES | [B]12(C[P](c3ccccc3)(c3ccccc3)[Co]3([P](C1)(c1ccccc1)c1ccccc1)([P](C2)(c1ccccc1)c1ccccc1)[Br][Co]12([Br]3)[P](C[B](C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry |
Authors of publication | David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 15336 - 15350 |
a | 22.214 ± 0.003 Å |
b | 19.286 ± 0.003 Å |
c | 18.008 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7715 ± 2 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 98 ± 2 K |
Number of distinct elements | 6 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1432 |
Residual factor for significantly intense reflections | 0.0695 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1012 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.534 |
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/4115400.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.