Information card for entry 7027322

Structure parameters

• Formula: C46 H48 B F15 Hf O Si2
• Calculated formula: C46 H48 B F15 Hf O Si2
• SMILES: [Hf]1234567([c]8([cH]1[c]2([cH]3[cH]48)[Si](C)(C)C)[Si](C)(C)C)([CH2]=[C]5([C]6(C)=[CH2]7)C)[O](CC)CC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)Cc1ccccc1
• 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: 11.191 ± 0.0015 Å
• b: 13.1465 ± 0.0015 Å
• c: 17.506 ± 0.002 Å
• α: 104.763 ± 0.01°
• β: 94.315 ± 0.011°
• γ: 103.276 ± 0.01°
• Cell volume: 2399.3 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No