Information card for entry 4320970

Structure parameters

• Formula: C110 H88 N8 O2 Zr2
• Calculated formula: C96 H72 N8 O2 Zr2
• SMILES: c12=C(c3[n]4c(=C(c5ccc(cc5)C)c5n6[Zr]784(n1c(=C(c1ccc(=C(c6cc5)c4ccc(cc4)C)[n]81)c1ccc(cc1)C)cc2)O[Zr]124(O7)[n]5c6=C(c7n4c(C(=c4[n]2c(C(=c2ccc(=C(c5cc6)c5ccc(cc5)C)n12)c1ccc(cc1)C)cc4)c1ccc(cc1)C)cc7)c1ccc(cc1)C)cc3)c1ccc(cc1)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: 31.854 ± 0.0016 Å
• b: 16.7937 ± 0.0008 Å
• c: 18.877 ± 0.0009 Å
• α: 90°
• β: 117.254 ± 0.001°
• γ: 90°
• Cell volume: 8977.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No