Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4314259
Preview
Coordinates | 4314259.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H78 Br5 Cu3 N11 O6 |
---|---|
Calculated formula | C41 H78 Br5 Cu3 N11 O6 |
SMILES | Br[Cu]123[Br]4[Cu]5(Br)([Br]1[Cu]4(Br)([n]1n5cc(N(=O)=O)c1)n1[n]3cc(N(=O)=O)c1)n1[n]2cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Triangular, Ferromagnetically-Coupled CuII3-Pyrazolato Complexes as Possible Models of Particulate Methane Monooxygenase (pMMO) |
Authors of publication | Roman Boča; L'ubomír Dlháň; Gellert Mezei; Tamara Ortiz-Pérez; Raphael G. Raptis; Joshua Telser |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 5801 - 5803 |
a | 9.9393 ± 0.0013 Å |
b | 12.7224 ± 0.0017 Å |
c | 25.515 ± 0.003 Å |
α | 81.138 ± 0.003° |
β | 81.202 ± 0.003° |
γ | 68.948 ± 0.002° |
Cell volume | 2958.4 ± 0.7 Å3 |
Cell temperature | 308 ± 2 K |
Ambient diffraction temperature | 308 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1493 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.096 |
Weighted residual factors for all reflections included in the refinement | 0.1192 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
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/4314259.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.