Information card for entry 7130611

Structure parameters

• Formula: C60 H75 N5 O3 Si2 U
• Calculated formula: C60 H75 N5 O3 Si2 U
• SMILES: [U]12(O[Si](C)(C)C)(O[Si](C)(C)C)(n3c(cc(c3c3[n]1c(ccc3)c1n2c(cc1c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1)c1c(cc(cc1C)C)C)[n]1ccc(N(C)C)cc1.O(CC)CC
• Title of publication: Quantitative U=O bond activation in uranyl complexes via silyl radical transfer
• Authors of publication: Valerio, Leyla R.; Hakey, Brett; Brennessel, William W.; Matson, Ellen
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.2143 ± 0.0001 Å
• b: 22.6998 ± 0.0001 Å
• c: 19.2129 ± 0.0001 Å
• α: 90°
• β: 96.13 ± 0.001°
• γ: 90°
• Cell volume: 5730.19 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No