Information card for entry 7010740

Structure parameters

• Chemical name: Bis[2-(pyrazol-1-yl)-6-(3-{2,4,6-trimethylphenyl}pyrazol-1-yl)pyridine]- copper(II) diperchlorate dinitromethane solvate, alpha modification
• Formula: C42 H44 Cl2 Cu N12 O12
• Calculated formula: C42 H44 Cl2 Cu N12 O12
• SMILES: [Cu]1234([n]5c(cccc5n5[n]2c(cc5)c2c(cc(cc2C)C)C)n2[n]1ccc2)[n]1c(cccc1n1[n]4c(cc1)c1c(cc(cc1C)C)C)n1[n]3ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CN(=O)=O.CN(=O)=O
• 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: 18.598 ± 0.0013 Å
• b: 18.2528 ± 0.0012 Å
• c: 14.6183 ± 0.001 Å
• α: 90°
• β: 111.228 ± 0.001°
• γ: 90°
• Cell volume: 4625.7 ± 0.5 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No