Information card for entry 4120923

Structure parameters

• Formula: C39 H39 B Cl2 F15 N O2 Si2 Zr
• Calculated formula: C39 H39 B Cl2 F15 N O2 Si2 Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]%10[cH]3%11)([cH]1[cH]4[cH]5[cH]6[cH]71)N([Si](C)(C)[O]8C(C)C)[Si](C)(C)[O]9C(C)C.[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.C(Cl)Cl
• 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: 12.946 ± 0.002 Å
• b: 14.753 ± 0.002 Å
• c: 23.912 ± 0.004 Å
• α: 90°
• β: 103.293 ± 0.004°
• γ: 90°
• Cell volume: 4444.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No