Information card for entry 4085440

Structure parameters

• Formula: C27 H31 O P Zr
• Calculated formula: C27 H31 O P Zr
• SMILES: [Zr]12345678(OC(CP(c9ccccc9)c9ccccc9)(C)C)(C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 8.3185 ± 0.0001 Å
• b: 11.9394 ± 0.0002 Å
• c: 14.0217 ± 0.0002 Å
• α: 110.475 ± 0.001°
• β: 100.991 ± 0.001°
• γ: 103.978 ± 0.001°
• Cell volume: 1206.62 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No