Information card for entry 4121160

Structure parameters

• Formula: C47 H42 B F10 P Si Zr
• Calculated formula: C47 H42 B F10 P Si Zr
• SMILES: [Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[C]2(P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[CH]3B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]9[cH]%10[cH]%111
• 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: 12.3208 ± 0.0002 Å
• b: 18.086 ± 0.0003 Å
• c: 19.0287 ± 0.0005 Å
• α: 90°
• β: 97.545 ± 0.001°
• γ: 90°
• Cell volume: 4203.53 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No