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Information card for entry 7010742
Preview
Coordinates | 7010742.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Bis[2,6-bis(3-{2,4,6-trimethylphenyl}pyrazol-1-yl)pyridine]copper(II) diperchlorate dinitromethane solvate |
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Formula | C60 H64 Cl2 Cu N12 O12 |
Calculated formula | C60 H64 Cl2 Cu N12 O12 |
SMILES | [Cu]1234([n]5c(cccc5n5[n]2c(cc5)c2c(cc(cc2C)C)C)n2[n]1c(cc2)c1c(cc(cc1C)C)C)[n]1c(cccc1n1[n]4c(cc1)c1c(cc(cc1C)C)C)n1[n]3c(cc1)c1c(cc(cc1C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CN(=O)(=O).O=N(=O)C |
Title of publication | The effects of distal ligand substitution on the copper(II)/bis-(2,6-dipyrazol-1-ylpyridine) centre† |
Authors of publication | Solanki, Nayan K.; Leech, Michael A.; McInnes, Eric J. L.; Zhao, Jing P.; Mabbs, Frank E.; Feeder, Neil; Howard, Judith A. K.; Davies, John E.; Rawson, Jeremy M.; Halcrow, Malcolm A. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 2001 |
Journal issue | 14 |
Pages of publication | 2083 |
a | 12.0031 ± 0.0015 Å |
b | 19.684 ± 0.002 Å |
c | 24.967 ± 0.003 Å |
α | 90° |
β | 99.955 ± 0.002° |
γ | 90° |
Cell volume | 5810.1 ± 1.2 Å3 |
Cell temperature | 31 ± 2 K |
Ambient diffraction temperature | 31 ± 2 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 | 0.0414 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.0847 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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/7010742.html
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