Information card for entry 4121154

Structure parameters

• Formula: C33 H29 B F10 Si Zr
• Calculated formula: C33 H29 B F10 Si Zr
• SMILES: [Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[B]([CH]2=C3C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]7[cH]6[cH]5[cH]41)[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: 10.2083 ± 0.0001 Å
• b: 10.8557 ± 0.0002 Å
• c: 16.127 ± 0.0003 Å
• α: 94.417 ± 0.001°
• β: 93.355 ± 0.001°
• γ: 116.351 ± 0.001°
• Cell volume: 1588.09 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No