Information card for entry 4119673

Structure parameters

• Formula: C71 H59 B Cl2 F20 N O P Zr
• Calculated formula: C71 H59 B Cl2 F20 N O P Zr
• Title of publication: Reactions of a Cationic Geminal Zr+/P Pair with Small Molecules
• Authors of publication: Xin Xu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6465 - 6476
• a: 10.7932 ± 0.0003 Å
• b: 18.4658 ± 0.0005 Å
• c: 19.7558 ± 0.0006 Å
• α: 105.168 ± 0.001°
• β: 99.567 ± 0.001°
• γ: 92.603 ± 0.002°
• Cell volume: 3731.02 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No