Information card for entry 4065717

Structure parameters

• Formula: C40 H54 O2 Zr
• Calculated formula: C40 H54 O2 Zr
• SMILES: [Zr]12345678(OC9([C@@]%10(C=C(C%11=[C]4%10C2[CH]3=C[C@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]12cccc[c]51[c]6([cH]7[c]82C(C)C)C(C)C.[Zr]12345678(OC9([C@]%10(C=C(C%11=[C]4%10C2[CH]3=C[C@@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]12cccc[c]51[c]6([cH]7[c]82C(C)C)C(C)C
• Title of publication: Cyclopentanone Insertion into η9-Indenyl Rings of Zirconium Sandwich Complexes
• Authors of publication: Pun, Doris; Lobkovsky, Emil; Keresztes, Ivan; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1789
• a: 9.7071 ± 0.0008 Å
• b: 12.0378 ± 0.001 Å
• c: 16.4659 ± 0.0014 Å
• α: 86.7 ± 0.004°
• β: 88.621 ± 0.004°
• γ: 85.072 ± 0.004°
• Cell volume: 1913.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No