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Information card for entry 4303169
Preview
Coordinates | 4303169.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H68 Br2 Cu O4 P3 S4 |
---|---|
Calculated formula | C84 H68 Br2 Cu O4 P3 S4 |
SMILES | c1c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1.Oc1cc2S[Cu]3(Sc4cc(O)c(O)cc4S3)Sc2cc1O.[Br-].[Br-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Synthesis, Electronic Structure, and Structural Characterization of the New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives |
Authors of publication | Dimitri Coucouvanis; Alok R. Paital; Qinwei Zhang; Nicolai Lehnert; Reinhart Ahlrichs; Karin Fink; Dieter Fenske; Annie K. Powell; Yanhua Lan |
Journal of publication | Inorganic Chemistry |
Year of publication | 2009 |
Journal volume | 48 |
Pages of publication | 8830 - 8844 |
a | 18.4277 ± 0.0014 Å |
b | 14.2991 ± 0.0011 Å |
c | 27.646 ± 0.002 Å |
α | 90° |
β | 92.989 ± 0.001° |
γ | 90° |
Cell volume | 7274.8 ± 0.9 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 7 |
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 | 0.053 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1162 |
Weighted residual factors for all reflections included in the refinement | 0.1187 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
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/4303169.html
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