Information card for entry 4077357

Structure parameters

• Formula: C37 H43 B F10 N2 Si2 Zr
• Calculated formula: C37 H43 B F10 N2 Si2 Zr
• SMILES: [Zr]123456789([B]%10([CH]1=[CH]2[CH]3=[CH]4%10)c1c(c(c(c(c1F)F)F)F)F)([c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]7[cH]81)([N](=C9c1c(c(c(c(c1F)F)F)F)F)C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: B(C6F5)3as C6F5Transfer Agent in Zirconium Chemistry: Borole Sandwich and Borole-Bridged Triple-Decker Complexes
• Authors of publication: Woodman, Timothy J.; Thornton-Pett, Mark; Hughes, David L.; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 4080
• a: 11.3671 ± 0.0002 Å
• b: 15.9864 ± 0.0003 Å
• c: 25.318 ± 0.0005 Å
• α: 79.612 ± 0.001°
• β: 86.334 ± 0.001°
• γ: 75.126 ± 0.001°
• Cell volume: 4372.97 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No