Information card for entry 4120775

Structure parameters

• Formula: C46 H83 K N2 O7 Si3 U
• Calculated formula: C46 H83 K N2 O7 Si3 U
• SMILES: [U]123456789%10%11%12([c]%13([cH]1[cH]2[cH]3[cH]4%13)[Si](C)(C)C)([c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81)[c]1([cH]9[cH]%10[cH]%11[cH]%121)[Si](C)(C)C.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1
• Title of publication: Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(C5H4SiMe3)3U]
• Authors of publication: Matthew R. MacDonald; Megan E. Fieser; Jefferson E. Bates; Joseph W. Ziller; Filipp Furche; William J. Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13310 - 13313
• a: 15.9554 ± 0.0014 Å
• b: 24.433 ± 0.002 Å
• c: 13.7743 ± 0.0012 Å
• α: 90°
• β: 90.7714 ± 0.0011°
• γ: 90°
• Cell volume: 5369.3 ± 0.8 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes