Information card for entry 4316569

Structure parameters

• Formula: C60 H56 Ag B F4 N4
• Calculated formula: C60 H56 Ag B F4 N4
• SMILES: [Ag]12([N](=C3C(c4c5c3cccc5ccc4)=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](=C1C(c3cccc4cccc1c34)=[N]2c1c(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: 16.8436 ± 0.0003 Å
• b: 22.5966 ± 0.0005 Å
• c: 16.1054 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6129.8 ± 0.2 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: 0.0644
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No