Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086075
Preview
Coordinates | 4086075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H44 F6 Fe2 N O P S2 |
---|---|
Calculated formula | C27 H44 F6 Fe2 N O P S2 |
SMILES | [Fe]1234567([Fe]89%10%11([S]1CC)([S]2CC)(NC(C=C)=[O]3)[c]1([c]%11([c]9([c]8([c]%101C)C)C)C)C)[c]1([c]6([c]5([c]7([c]41C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Hydration of Nitriles to Amides by Thiolate-Bridged Diiron Complexes |
Authors of publication | Tong, Peng; Yang, Dawei; Li, Yang; Wang, Baomin; Qu, Jingping |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 14 |
Pages of publication | 3571 |
a | 9.248 ± 0.002 Å |
b | 16.132 ± 0.004 Å |
c | 21.788 ± 0.006 Å |
α | 90° |
β | 93.446 ± 0.018° |
γ | 90° |
Cell volume | 3244.6 ± 1.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0691 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.1025 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
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/4086075.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.