Information card for entry 7107846

Structure parameters

• Formula: C59 H39 B Cl2 F20 P2 Zr
• Calculated formula: C59 H39 B Cl2 F20 P2 Zr
• Title of publication: Reactions of a methylzirconocene cation with phosphinoalkynes: an alternative pathway for generating Cp2Zr(II) systems
• Authors of publication: Xin Xu; Roland Frohlich; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6109
• a: 18.7974 ± 0.0002 Å
• b: 14.7002 ± 0.0001 Å
• c: 20.102 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5554.7 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No