Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109591
Preview
Coordinates | 4109591.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | holas19 |
---|---|
Formula | C47 H63 Fe N4 |
Calculated formula | C47 H63 Fe N4 |
SMILES | c1(ccccc1)[N]1[Fe]2([N](c3c(cccc3C(C)C)C(C)C)=C(C(C)(C)C)C=C(C(C)(C)C)N2c2c(cccc2C(C)C)C(C)C)[N]=1c1ccccc1 |
Title of publication | Mechanistic Insight into NN Cleavage by a Low-Coordinate Iron(II) Hydride Complex |
Authors of publication | Azwana R. Sadique; Elizabeth A. Gregory; William W. Brennessel; Patrick L. Holland |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 8112 - 8121 |
a | 22.938 ± 0.004 Å |
b | 10.2673 ± 0.0017 Å |
c | 19.629 ± 0.003 Å |
α | 90° |
β | 115.543 ± 0.002° |
γ | 90° |
Cell volume | 4171 ± 1.2 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0512 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1035 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/4109591.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.