Information card for entry 4119677

Structure parameters

• Formula: C66 H51 B Cl3 F20 P Zr
• Calculated formula: C66 H51 B Cl3 F20 P Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[P+](/C=C(/C)c1ccccc1)(CCl)(c1ccccc1)c1ccccc1.[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
• 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: 13.9278 ± 0.0005 Å
• b: 15.0219 ± 0.0004 Å
• c: 16.8483 ± 0.0007 Å
• α: 70.762 ± 0.002°
• β: 78.877 ± 0.002°
• γ: 70.199 ± 0.002°
• Cell volume: 3118.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No