Information card for entry 4101480

Structure parameters

• Formula: C30 H40 Zr
• Calculated formula: C30 H40 Zr
• SMILES: [ZrH]123456789%10([C]%11(=C[C]1(=[C]12[C]3%11=[CH]4[CH]5=[CH]6C1)C(C)C)C(C)C)[c]1([cH]7[c]8([c]29cccc[c]%1012)C(C)C)C(C)C
• Title of publication: Synthesis of bis(indenyl)zirconium dihydrides and subsequent rearrangement to eta5,eta3-4,5-dihydroindenediyl ligands: evidence for intermediates during the hydrogenation to tetrahydroindenyl derivatives.
• Authors of publication: Bradley, Christopher A; Lobkovsky, Emil; Keresztes, Ivan; Chirik, Paul J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6454 - 6467
• a: 10.8829 ± 0.0012 Å
• b: 13.5285 ± 0.0015 Å
• c: 17.1963 ± 0.0019 Å
• α: 90°
• β: 100.158 ± 0.006°
• γ: 90°
• Cell volume: 2492.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No