Information card for entry 4334126

Structure parameters

• Formula: C40 H36 B Cu F4 N4
• Calculated formula: C40 H36 B Cu F4 N4
• SMILES: [Cu]12([n]3c(c4[n]1c(c1c(cc(cc1C)C)C)ccc4)cccc3c1c(cc(cc1C)C)C)[n]1c3c4[n]2cccc4ccc3ccc1.[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: 12.332 ± 0.0012 Å
• b: 18.013 ± 0.0017 Å
• c: 15.619 ± 0.0014 Å
• α: 90°
• β: 104.342 ± 0.005°
• γ: 90°
• Cell volume: 3361.4 ± 0.6 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No