Information card for entry 4081305

Structure parameters

• Formula: C48 H70 O4 U2
• Calculated formula: C48 H70 O4 U2
• SMILES: [U]123456789([O]=C(CC=C)O[U]%10%11%12%13%14%15%16%17([O]=C(O1)CC=C)([c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• Title of publication: Reactivity of U3+Metallocene Allyl Complexes Leads to a Nanometer-Sized Uranium Carbonate, [(C5Me5)2U]6(μ-κ1:κ2-CO3)6
• Authors of publication: Webster, Christopher L.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4820
• a: 9.78 ± 0.0005 Å
• b: 15.6266 ± 0.0009 Å
• c: 15.0373 ± 0.0008 Å
• α: 90°
• β: 102.854 ± 0.0006°
• γ: 90°
• Cell volume: 2240.5 ± 0.2 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 4
• 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: 0.0159
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No