Information card for entry 4121161

Structure parameters

• Formula: C41 H29 B F10 Si Zr
• Calculated formula: C41 H29 B F10 Si Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]8[cH]7[cH]6[cH]51)[C](#[C]9C(=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1[cH]%10cccc1)c1ccccc1)[Si](C)(C)C
• 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: 35.8746 ± 0.0003 Å
• b: 10.5981 ± 0.0001 Å
• c: 23.2071 ± 0.0003 Å
• α: 90°
• β: 125.385 ± 0.001°
• γ: 90°
• Cell volume: 7193.54 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No