Information card for entry 4316568

Structure parameters

• Formula: C60 H56 B Cu F4 N4
• Calculated formula: C60 H56 B Cu F4 N4
• SMILES: C12C(c3c4c1cccc4ccc3)=[N]([Cu]1([N]=2c2c(cc(cc2C)C)C)[N](=C2C(c3cccc4cccc2c34)=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental
• Authors of publication: Vitor Rosa; Carla I. M. Santos; Richard Welter; Gabriel Aullón; Carlos Lodeiro; Teresa Avilés
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8699 - 8708
• a: 16.8876 ± 0.001 Å
• b: 22.1696 ± 0.001 Å
• c: 16.173 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6055 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No