Information card for entry 4119668

Structure parameters

• Formula: C85 H70 B F20 O P Zr
• Calculated formula: C85 H70 B F20 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: 13.9073 ± 0.0002 Å
• b: 14.3933 ± 0.0002 Å
• c: 19.6665 ± 0.0003 Å
• α: 72.517 ± 0.001°
• β: 85.337 ± 0.001°
• γ: 77.455 ± 0.001°
• Cell volume: 3664.64 ± 0.1 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: 0.0642
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No