Information card for entry 4334119

Structure parameters

• Formula: C46 H40 B Cu F4 N4
• Calculated formula: C46 H40 B Cu F4 N4
• SMILES: [Cu]12([n]3c(cccc3c3[n]1c(ccc3)c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)[n]1c3ccccc3ccc1c1[n]2c2ccccc2cc1.[B](F)(F)(F)[F-]
• Title of publication: Heteroleptic Cu(I) Bis-diimine Complexes of 6,6'-Dimesityl-2,2'-bipyridine: A Structural, Theoretical and Spectroscopic Study
• Authors of publication: Michael G. Fraser; Holly van der Salm; Scott A. Cameron; Allan G. Blackman; Keith C. Gordon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2980 - 2992
• a: 14.3103 ± 0.0009 Å
• b: 15.7458 ± 0.0012 Å
• c: 16.8983 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3807.6 ± 0.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No