Information card for entry 4101478

Structure parameters

• Formula: C30 H40 Zr
• Calculated formula: C30 H40 Zr
• SMILES: [ZrH]123456789([C]%10(C=[C]1([C]12[C]3=%10C[CH]4=[CH]5C=1)C(C)C)C(C)C)[c]1([cH]6[c]7([c]28cccc[c]912)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: 10.9586 ± 0.0006 Å
• b: 13.292 ± 0.0006 Å
• c: 17.4629 ± 0.0009 Å
• α: 90°
• β: 99.763 ± 0.002°
• γ: 90°
• Cell volume: 2506.8 ± 0.2 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: 0.0522
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No