Information card for entry 4121153

Structure parameters

• Formula: C31 H27 B F10 O Si Zr
• Calculated formula: C31 H27 B F10 O Si Zr
• SMILES: [Zr]123456789([C]([Si](C)(C)C)#[C]8B(c8c(c(F)c(c(F)c8F)F)F)c8c(F)c(F)c(F)c(F)c8F)([O]8CCCC8)([cH]8[cH]1[cH]2[cH]3[cH]48)[cH]1[cH]5[cH]9[cH]6[cH]71
• Title of publication: Remarkable Behavior of a Bifunctional Alkynylborane Zirconocene Complex toward Donor Ligands and Acetylenes
• Authors of publication: Santhosh Kumar Podiyanachari; Gerald Kehr; Christian Mück-Lichtenfeld; Constantin G. Daniliuc; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17444 - 17456
• a: 34.4119 ± 0.0004 Å
• b: 9.511 ± 0.0001 Å
• c: 18.9714 ± 0.0003 Å
• α: 90°
• β: 91.286 ± 0.001°
• γ: 90°
• Cell volume: 6207.62 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No