Information card for entry 4113883

Structure parameters

• Formula: C34 H54 O Si4 Zr
• Calculated formula: C34 H54 O Si4 Zr
• SMILES: [Zr]123456789([O]%10CCCC%10)([CH]%10=[CH]1[CH]2=[CH]3C14[C]5%10=C(C=C1[Si](C)(C)C)[Si](C)(C)C)[c]12[c]9([c]8([Si](C)(C)C)[cH]7[c]61[Si](C)(C)C)cccc2
• Title of publication: Synthesis of a Zirconium Sandwich Complex and Crystallographic Characterization of Its Adduct with Tetrahydrofuran
• Authors of publication: Christopher A. Bradley; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8110 - 8111
• a: 12.773 ± 0.003 Å
• b: 16.911 ± 0.004 Å
• c: 17.389 ± 0.004 Å
• α: 90 ± 0.005°
• β: 94.983 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 3741.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No