Information card for entry 4320969

Structure parameters

• Formula: C76.5 H84 N4 O2 Zr
• Calculated formula: C60 H58 N4 O2 Zr
• SMILES: [Zr]1234([n]5c6=C(c7ccc(C(=c8ccc(C(=c9ccc(=C(c5cc6)c5ccc(cc5)C)n19)c1ccc(cc1)C)[n]28)c1ccc(cc1)C)n37)c1ccc(cc1)C)OC(=CC(O4)(C)C(C)(C)C)C(C)(C)C
• Title of publication: Addition and Metathesis Reactions of Zirconium and Hafnium Imido Complexes
• Authors of publication: Joseph L. Thorman; Ilia A. Guzei; Victor G. Young,; L. Keith Woo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2344 - 2351
• a: 21.8318 ± 0.0008 Å
• b: 20.7139 ± 0.0008 Å
• c: 15.7878 ± 0.0008 Å
• α: 90°
• β: 112.624 ± 0.001°
• γ: 90°
• Cell volume: 6590.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No