Information card for entry 4101477

Structure parameters

• Formula: C30 H56 Si4 Zr
• Calculated formula: C30 H56 Si4 Zr
• SMILES: [ZrH2]12345678([c]9([Si](C)(C)C)[cH]1[c]2([Si](C)(C)C)[c]13[c]49CCCC1)[c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[c]27[c]81CCCC2
• 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: 10.2537 ± 0.0003 Å
• b: 12.326 ± 0.0005 Å
• c: 14.6483 ± 0.0007 Å
• α: 84.445 ± 0.003°
• β: 81.887 ± 0.002°
• γ: 72.518 ± 0.003°
• Cell volume: 1745.27 ± 0.12 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: 0.054
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No