Information card for entry 4085444

Structure parameters

• Formula: C57 H34 B F20 O2 P Zr
• Calculated formula: C57 H34 B F20 O2 P Zr
• SMILES: [Zr]123456789(OC(C[P+](C(O1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.[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: 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: 19.8948 ± 0.0003 Å
• b: 16.1819 ± 0.0002 Å
• c: 17.3923 ± 0.0002 Å
• α: 90°
• β: 112.264 ± 0.001°
• γ: 90°
• Cell volume: 5181.77 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No