Information card for entry 4120920

Structure parameters

• Formula: C32 H25 B F15 N Si2 Zr
• Calculated formula: C32 H25 B F15 N Si2 Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]4[cH]3[cH]2[cH]1%11)([cH]1[cH]5[cH]6[cH]7[cH]81)N([Si](C)(C)[H]9)[Si](C)(C)[H]%10.[BH](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
• Title of publication: Lewis Base Mediated β-Elimination and Lewis Acid Mediated Insertion Reactions of Disilazido Zirconium Compounds
• Authors of publication: KaKing Yan; Juan J. Duchimaza Heredia; Arkady Ellern; Mark S. Gordon; Aaron D. Sadow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15225 - 15237
• a: 9.3341 ± 0.0004 Å
• b: 18.7764 ± 0.0008 Å
• c: 10.4687 ± 0.0004 Å
• α: 90°
• β: 107.04 ± 0.001°
• γ: 90°
• Cell volume: 1754.21 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No