Information card for entry 7010017

Structure parameters

• Chemical name: Bis-[2,6-bis-{N-tert-butylcarbaldimino}pyridine]copper(II) ditetrafluoroborate hemi-acetone solvate
• Formula: C31.5 H49 B2 Cu F8 N6 O0.5
• Calculated formula: C31.5 H49 B2 Cu F8 N6 O0.5
• SMILES: [Cu]1234([n]5c(cccc5C=[N]2C(C)(C)C)C=[N]1C(C)(C)C)[n]1c(cccc1C=[N]4C(C)(C)C)C=[N]3C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(=O)(C)C
• Title of publication: Copper complexes of 2,6-bis(iminomethyl)pyridine derivatives and of 1,3-bis(pyridin-2-yl)pyrazole. Effects of ligand bulk and conformational strain on the ground state of a six-co-ordinate copper(II) ion
• Authors of publication: Holland, Joanne M.; Liu, Xiaoming; Zhao, Jing P.; Mabbs, Frank E.; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3316
• a: 11.1235 ± 0.0001 Å
• b: 17.0639 ± 0.0002 Å
• c: 19.9979 ± 0.0003 Å
• α: 81.69 ± 0.0008°
• β: 75.72 ± 0.0008°
• γ: 89.099 ± 0.0008°
• Cell volume: 3639.12 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No