Information card for entry 4121152

Structure parameters

• Formula: C32 H28 B F10 N Si Zr
• Calculated formula: C32 H28 B F10 N Si Zr
• SMILES: [Zr]12345678([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)([N]#CC(C)(C)C)([cH]8[cH]4[cH]3[cH]2[cH]18)[cH]1[cH]7[cH]6[cH]5[cH]1
• 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: 11.6849 ± 0.0002 Å
• b: 15.5589 ± 0.0002 Å
• c: 18.1675 ± 0.0003 Å
• α: 90°
• β: 92.132 ± 0.001°
• γ: 90°
• Cell volume: 3300.64 ± 0.09 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: 0.0753
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No