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Information card for entry 4303166
Preview
Coordinates | 4303166.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H44 Cu O4 P2 S4 |
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Calculated formula | C60 H44 Cu O4 P2 S4 |
SMILES | C12C(=CC(=O)C(=O)C=1)S[Cu]1(S2)SC2C(=CC(=O)C(=O)C=2)S1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](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 | 10.7056 ± 0.0006 Å |
b | 14.7061 ± 0.0008 Å |
c | 15.9161 ± 0.0008 Å |
α | 90° |
β | 92.168 ± 0.001° |
γ | 90° |
Cell volume | 2504 ± 0.2 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0299 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for significantly intense reflections | 0.0773 |
Weighted residual factors for all reflections included in the refinement | 0.079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4303166.html
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Users of the data should acknowledge the original authors of the
structural data.