Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4313858
Preview
Coordinates | 4313858.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [(bmmp-TASN)Fe]~2~o |
---|---|
Chemical name | [(bmmp-TASN)Fe]~2~o |
Formula | C30 H56 Cl4 Fe2 N4 O S6 |
Calculated formula | C30 H56 Cl4 Fe2 N4 O S6 |
Title of publication | Synthesis and Characterization of N2S3X-Fe Models of Iron-Containing Nitrile Hydratase |
Authors of publication | Craig A. Grapperhaus; Ming Li; Apurba K. Patra; Selma Poturovic; Pawel M. Kozlowski; Marek Z. Zgierski; Mark S. Mashuta |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 4382 - 4388 |
a | 10.5486 ± 0.0015 Å |
b | 13.0612 ± 0.0019 Å |
c | 8.1852 ± 0.0012 Å |
α | 96.923 ± 0.002° |
β | 112.729 ± 0.002° |
γ | 81.048 ± 0.002° |
Cell volume | 1025.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.03 |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for significantly intense reflections | 0.064 |
Weighted residual factors for all reflections included in the refinement | 0.065 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
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/4313858.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.