Information card for entry 4116961

Structure parameters

• Formula: C40 H32 B F15 N2 O Zr
• Calculated formula: C40 H32 B F15 N2 O Zr
• SMILES: [Zr]12([O](c4c(N1C(C)(C)C)cccc4)c1c(N2C(C)(C)C)cccc1)C.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis of Titanium and Zirconium Complexes That Contain the Tridentate Diamido Ligand, [((t-Bu-d6)N-o-C6H4)2O]2- ([NON]2-) and the Living Polymerization of 1-Hexene by Activated [NON]ZrMe2
• Authors of publication: Robert Baumann; William M. Davis; Richard R. Schrock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 3830 - 3831
• a: 11.747 ± 0.005 Å
• b: 12.321 ± 0.005 Å
• c: 16.829 ± 0.008 Å
• α: 100.21 ± 0.03°
• β: 98.22 ± 0.03°
• γ: 108.06 ± 0.03°
• Cell volume: 2227.5 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1077
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.2136
• Weighted residual factors for significantly intense reflections: 0.1857
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No