Information card for entry 4324985

Structure parameters

• Formula: C82 H94 B N2 Y2
• Calculated formula: C82 H94 B N2 Y2
• SMILES: [Y]12345678([n]9c%10c(cccc%10)[n]([Y]%10%11%12%13%14%15%16%17([c]%18([c]%15([c]%16([c]%17([c]%14%18C)C)C)C)C)[c]%14([c]%10([c]%11([c]%12([c]%13%14C)C)C)C)C)c%10ccccc9%10)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
• 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: 13.6157 ± 0.0005 Å
• b: 18.4964 ± 0.0007 Å
• c: 27.1343 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6833.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No