Information card for entry 4111810

Structure parameters

• Formula: C54 H62 O Si4 Zr
• Calculated formula: C54 H62 O Si4 Zr
• SMILES: [Zr]123456789([O]%10CCCC%10)([CH]%10=[CH]1[CH]2=[CH]3C14[C]5%10=C([Si](C)(C)c2ccccc2)C=C1[Si](C)(C)c1ccccc1)[c]1([Si](C)(C)c2ccccc2)[cH]6[c]7([Si](C)(C)c2ccccc2)[c]28[c]91cccc2
• Title of publication: Ligand-Induced Haptotropic Rearrangements in Bis(indenyl)zirconium Sandwich Complexes
• Authors of publication: Christopher A. Bradley; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10291 - 10304
• a: 12.7495 ± 0.001 Å
• b: 12.9326 ± 0.001 Å
• c: 17.4158 ± 0.0013 Å
• α: 87.677 ± 0.002°
• β: 70.785 ± 0.002°
• γ: 64.14 ± 0.002°
• Cell volume: 2422.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No