Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513711
Preview
Coordinates | 1513711.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | holkc20 |
---|---|
Formula | C105 H142 Fe2 K2 N4 O5 |
Calculated formula | C105 H142 Fe2 K2 N4 O5 |
SMILES | [K]12([O]([Fe]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c3c(cccc3C(C)C)C(C)C)[O]1c1ccccc1)c1ccccc1)[O]([K][O]1CCCC1)([Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O]2c1ccccc1)c1ccccc1.Cc1ccccc1 |
Title of publication | Multimetallic Cooperativity in Activation of Dinitrogen at Iron-Potassium Sites. |
Authors of publication | Chiang, Karen P.; Bellows, Sarina M.; Brennessel, William W.; Holland, Patrick L. |
Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 1 |
Pages of publication | 267 |
a | 19.4155 ± 0.0011 Å |
b | 26.1583 ± 0.0015 Å |
c | 20.9929 ± 0.0012 Å |
α | 90° |
β | 116.455 ± 0.001° |
γ | 90° |
Cell volume | 9545.3 ± 0.9 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.1092 |
Residual factor for significantly intense reflections | 0.053 |
Weighted residual factors for significantly intense reflections | 0.1326 |
Weighted residual factors for all reflections included in the refinement | 0.17 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1513711.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.