Information card for entry 4108522

Structure parameters

• Formula: C84 H150 O4 Si4 U2
• Calculated formula: C84 H150 O4 Si4 U2
• SMILES: [U]123456789%10%11(OC#CO[U]%12%13%14%15%16%17%18%19%20%21%22([C]%23(=[CH]%18[CH]%17=[CH]%16[CH]%15=[C]%14([Si](C(C)C)(C(C)C)C(C)C)[CH]%13=[CH]%12%23)[Si](C(C)C)(C(C)C)C(C)C)[c]%12([c]%19([c]%20([c]%21([c]%22%12C)C)C)C)C)([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)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C.O(C(C)(C)C)C.O(C(C)(C)C)C
• Title of publication: Mechanistic Studies on the Reductive Cyclooligomerisation of CO by U(III) Mixed Sandwich Complexes; the Molecular Structure of [(U(η-C8H6{SiiPr3-1,4}2)(η-Cp*)]2(μ-η1:η1-C2O2)
• Authors of publication: Alistair S. Frey; F. Geoffrey N. Cloke; Peter B. Hitchcock; Iain J. Day; Jennifer C. Green; Georgina Aitken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13816 - 13817
• a: 14.4419 ± 0.0002 Å
• b: 24.1793 ± 0.0003 Å
• c: 51.1378 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17857.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No