Information card for entry 4334123

Structure parameters

• Formula: C40 H40 B Cu F4 N4
• Calculated formula: C40 H40 B Cu F4 N4
• SMILES: [Cu]12([n]3c(c4[n]1c(c1c(cc(cc1C)C)C)ccc4)cccc3c1c(cc(cc1C)C)C)[n]1c(cccc1C)c1[n]2c(C)ccc1.[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: 11.3025 ± 0.0007 Å
• b: 16.7526 ± 0.001 Å
• c: 18.0086 ± 0.0011 Å
• α: 90°
• β: 90.633 ± 0.002°
• γ: 90°
• Cell volume: 3409.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No