Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4087850
Preview
Coordinates | 4087850.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H35 Cl4 Fe O P3 |
---|---|
Calculated formula | C44 H35 Cl4 Fe O P3 |
SMILES | [Fe]12([P](c3ccccc3)(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(Cl)(Cl)C#[O].C(Cl)Cl |
Title of publication | Photo- and Thermal Isomerization of (TP)Fe(CO)Cl2 [TP = Bis(2-diphenylphosphinophenyl)phenylphosphine] |
Authors of publication | Li, Ping; de Bruin, Bas; Reek, Joost N. H.; Dzik, Wojciech I. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 20 |
Pages of publication | 5009 |
a | 10.7927 ± 0.0008 Å |
b | 17.8559 ± 0.0013 Å |
c | 21.3432 ± 0.0015 Å |
α | 90° |
β | 103.716 ± 0.002° |
γ | 90° |
Cell volume | 3995.8 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.0795 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.0982 |
Weighted residual factors for all reflections included in the refinement | 0.1119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/4087850.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.