Information card for entry 4082086

Structure parameters

• Formula: C36 H25 B Cl3 F10 P Zr
• Calculated formula: C36 H25 B Cl3 F10 P Zr
• SMILES: [Zr]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)C[P]([BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Reactions of (Diphenylphosphinomethyl)zirconocene Chloride with B(C6F5)3: Competition between P/B and P/Zr+Frustrated Lewis Pair Reactions
• Authors of publication: Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7306
• a: 8.8309 ± 0.0002 Å
• b: 10.6543 ± 0.0002 Å
• c: 19.811 ± 0.0005 Å
• α: 74.634 ± 0.001°
• β: 80.839 ± 0.001°
• γ: 88.028 ± 0.002°
• Cell volume: 1774.34 ± 0.07 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: 0.0644
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No