Information card for entry 4324977

Structure parameters

• Formula: C60 H90 N9 Y3
• Calculated formula: C60 H90 N9 Y3
• SMILES: [c]12([c]3(C)[Y]456789%102([c]1(C)[c]7([c]35C)C)(N=N#[N][Y]12357%11%12%13(N=N#[N][Y]%14%15%16%17%18%19%20%21(N=N#[N]%10)([c]%10([c]%14([c]%15([c]%16([c]%17%10C)C)C)C)C)[c]%10([c]%21([c]%20([c]%19([c]%18%10C)C)C)C)C)([c]%10([c]1([c]%13([c]2([c]3%10C)C)C)C)C)[c]1([c]%12([c]%11([c]7([c]51C)C)C)C)C)[c]1([c]4([c]6([c]8([c]91C)C)C)C)C)C
• Title of publication: Coordination and Reductive Chemistry of Tetraphenylborate Complexes of Trivalent Rare Earth Metallocene Cations, [(C5Me5)2Ln][(μ-Ph)2BPh2]
• Authors of publication: Matthew R. MacDonald; Joseph W. Ziller; William J. Evans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4092 - 4106
• a: 22.2813 ± 0.0008 Å
• b: 14.5879 ± 0.0006 Å
• c: 19.2893 ± 0.0007 Å
• α: 90°
• β: 105.732 ± 0.0004°
• γ: 90°
• Cell volume: 6034.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No