Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4312809
Preview
Coordinates | 4312809.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C82 H94 Cl0 Fe N4 O6 |
---|---|
Calculated formula | C82 H94 Fe N4 O6 |
SMILES | [n]1(nc(c2c(cccc2)c1C)C)[Fe]12([O]=C(c3c(cccc3c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)O1)([n]1nc(c3ccccc3c1C)C)[O]=C(c1c(cccc1c1ccc(cc1)C(C)(C)C)c1ccc(C(C)(C)C)cc1)O2.C1CCCO1.C1CCCO1 |
Title of publication | Modeling the Syn Disposition of Nitrogen Donors at the Active Sites of Carboxylate-Bridged Diiron Enzymes. Enforcing Dinuclearity and Kinetic Stability with a 1,2-Diethynylbenzene-Based Ligand |
Authors of publication | Jane Kuzelka; Joshua R. Farrell; Stephen J. Lippard |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 8652 - 8662 |
a | 14.8112 ± 0.001 Å |
b | 31.795 ± 0.002 Å |
c | 16.818 ± 0.0012 Å |
α | 90° |
β | 104.943 ± 0.001° |
γ | 90° |
Cell volume | 7652.1 ± 0.9 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0928 |
Residual factor for significantly intense reflections | 0.0791 |
Weighted residual factors for significantly intense reflections | 0.2487 |
Weighted residual factors for all reflections included in the refinement | 0.2642 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
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/4312809.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.