Information card for entry 4113214

Structure parameters

• Formula: C50 H35 B Cl2 F20 Zr
• Calculated formula: C50 H35 B Cl2 F20 Zr
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)([Cl]c1ccccc1)Cl)C)C)C)C
• Title of publication: Structures and Reactivity of Zr(IV) Chlorobenzene Complexes
• Authors of publication: Fan Wu; Aswini K. Dash; Richard F. Jordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15360 - 15361
• a: 10.782 ± 0.002 Å
• b: 15.153 ± 0.003 Å
• c: 15.649 ± 0.003 Å
• α: 71.731 ± 0.003°
• β: 79.008 ± 0.003°
• γ: 78.605 ± 0.003°
• Cell volume: 2357.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No