Information card for entry 2010999

Structure parameters

• Formula: C30 H16 B F15 Zr
• Calculated formula: C30 H16 B F15 Zr
• SMILES: [Zr](C)([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23.[B-](C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: The bis(η^5^-cyclopentadienyl)methylzirconium(IV) methyltris(pentafluorophenyl)borate ion pair
• Authors of publication: Guzei, Ilia A.; Stockland Jr, Robert A.; Jordan, Richard F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 635 - 636
• a: 12.1506 ± 0.0007 Å
• b: 15.404 ± 0.0009 Å
• c: 15.5477 ± 0.0009 Å
• α: 90°
• β: 109.199 ± 0.001°
• γ: 90°
• Cell volume: 2748.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes