Information card for entry 4113215

Structure parameters

• Formula: C52 H37 B Cl F20 N Zr
• Calculated formula: C52 H37 B Cl F20 N 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(C)#[N][Zr]123456789(c%10ccccc%10[Cl]9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 10.892 ± 0.002 Å
• b: 13.812 ± 0.003 Å
• c: 32.591 ± 0.006 Å
• α: 78.354 ± 0.003°
• β: 82.377 ± 0.003°
• γ: 83.618 ± 0.003°
• Cell volume: 4741.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No