Information card for entry 4334124

Structure parameters

• Formula: C60 H48 B Cu F4 N4
• Calculated formula: C60 H48 B Cu F4 N4
• SMILES: [Cu]12([n]3c4c(ccc5c(c6c([n]1c45)cccc6)c1ccccc1)c(c1c3cccc1)c1ccccc1)[n]1c(cccc1c1c(C)cc(cc1C)C)c1[n]2c(ccc1)c1c(cc(cc1C)C)C.[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: 9.0475 ± 0.0013 Å
• b: 17.263 ± 0.003 Å
• c: 30.962 ± 0.005 Å
• α: 90°
• β: 96.705 ± 0.007°
• γ: 90°
• Cell volume: 4802.8 ± 1.3 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: 0.103
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No