Information card for entry 4085441

Structure parameters

• Formula: C96 H48 B2 F40 O2 P2 Zr2
• Calculated formula: C96 H48 B2 F40 O2 P2 Zr2
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1C[P](c2ccccc2)(c2ccccc2)[Zr]23456789%10([O]1[Zr]1%11%12%13%14%15%16%17%18([O]9CC[P]1(c1ccccc1)c1ccccc1)([cH]1[cH]%14[cH]%13[cH]%12[cH]%111)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)([cH]1[cH]2[cH]3[cH]4[cH]%101)[cH]1[cH]5[cH]6[cH]7[cH]81.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Frustrated Lewis Pair Behavior of [Cp2ZrOCR2CH2PPh2]+Cations
• Authors of publication: Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2655
• a: 11.012 ± 0.0001 Å
• b: 12.0736 ± 0.0002 Å
• c: 17.1632 ± 0.0003 Å
• α: 104.845 ± 0.001°
• β: 98.118 ± 0.001°
• γ: 98.551 ± 0.001°
• Cell volume: 2142.52 ± 0.06 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: 0.0442
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No