Information card for entry 7027323

Structure parameters

• Formula: C34 H28 B F15 Si2 Zr
• Calculated formula: C34 H28 B F15 Si2 Zr
• SMILES: [Zr]1234567([CH](B(c8c(F)c(F)c(F)c(F)c8F)c8c(F)c(F)c(F)c(F)c8F)=[CH]6[C]5(=[CH2]7)C)([cH]5[c]4([Si](C)(C)C)[cH]3[cH]2[c]15[Si](C)(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Reaction of B(C6F5)3 with zirconium and hafnium benzyl diene complexes. The crystal and molecular structures of Cp″Zr(C6F5){η4-CH2CMeCHCHB(C6F5)2} and [Cp″Hf(2,3-Me2C4H4)(OEt2)][PhCH2B(C6F5)3] [Cp″ = 1,3-(SiMe3)2C5H3]
• Authors of publication: Pindado, Gerardo Jiménez; Thornton-Pett, Mark; Hursthouse, Michael B.; Coles, Simon J.; Bochmann, M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1663
• a: 10.068 ± 0.007 Å
• b: 11.442 ± 0.016 Å
• c: 16.218 ± 0.017 Å
• α: 96.79 ± 0.03°
• β: 105.19 ± 0.05°
• γ: 94.15 ± 0.06°
• Cell volume: 1780 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.1534
• Goodness-of-fit parameter for all reflections: 0.831
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No