Information card for entry 4110782

Structure parameters

• Formula: C39 H69 O Si2 U
• Calculated formula: C39 H69 O Si2 U
• SMILES: [U]123456789%10%11([O]%12CCCC%12)([C]%12([Si](C(C)C)(C(C)C)C(C)C)=[CH]1[CH]2=[C]3([Si](C(C)C)(C(C)C)C(C)C)[CH]4=[CH]5[CH]6=[CH]7%12)[cH]1[c]8([c]9([c]%10([c]%111C)C)C)C
• Title of publication: Reductive Cyclotetramerization of CO to Squarate by a U(III) Complex: The X-ray Crystal Structure of [(U(η-C8H6{SiiPr3-1,4}2)(η-C5Me4H)]2(μ-η2:η2-C4O4)
• Authors of publication: Owen T. Summerscales; F. Geoffrey N. Cloke; Peter B. Hitchcock; Jennifer C. Green; Nilay Hazari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9602 - 9603
• a: 11.8533 ± 0.0002 Å
• b: 14.839 ± 0.0002 Å
• c: 22.509 ± 0.0003 Å
• α: 90°
• β: 90.652 ± 0.001°
• γ: 90°
• Cell volume: 3958.88 ± 0.1 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: 0.0534
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No