Information card for entry 4334121

Structure parameters

• Formula: C46 H54 B Br2 Cu F4 N4 O2
• Calculated formula: C46 H54 B Br2 Cu F4 N4 O2
• SMILES: Brc1[n]2[Cu]3([n]4c(c5cccc(c6c(cc(cc6C)C)C)[n]35)cccc4c3c(C)cc(cc3C)C)[n]3c(c2ccc1)cccc3Br.[B](F)(F)(F)[F-].O(CC)CC.O(CC)CC
• 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: 13.823 ± 0.005 Å
• b: 15.613 ± 0.005 Å
• c: 21.15 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4565 ± 2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 8
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No