Information card for entry 4119670

Structure parameters

• Formula: C76 H58 B Cl2 F20 O P Zr
• Calculated formula: C76 H58 B Cl2 F20 O P Zr
• SMILES: [Zr]123456789%10([O]=C(C2=C([P+](/C1=C(C)\c1ccccc1)(c1ccccc1)c1ccccc1)C)c1ccccc1)([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[c]1([c]3([c]%10([c]9([c]81C)C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
• Title of publication: Reactions of a Cationic Geminal Zr+/P Pair with Small Molecules
• Authors of publication: Xin Xu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6465 - 6476
• a: 13.0151 ± 0.0002 Å
• b: 14.7358 ± 0.0002 Å
• c: 19.3515 ± 0.0003 Å
• α: 72.626 ± 0.001°
• β: 73.566 ± 0.001°
• γ: 82.426 ± 0.001°
• Cell volume: 3392.81 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No