Information card for entry 4134822

Structure parameters

• Formula: C102 H189 N5 O32 Si14 U3
• Calculated formula: C102 H169 N5 O32 Si14 U3
• SMILES: C1(CCCCC1)[Si@@]12O[Si@]3(C4CCCCC4)O[Si@]4(C5CCCCC5)O[Si@]56(C7CCCCC7)[O]7[U]89%10%116(O[U]67([N]#CC)(=O)O[Si@@]7(C%12CCCCC%12)O[Si@]%12(C%13CCCCC%13)O[Si@]%13(C%14CCCCC%14)O[Si@](C%14CCCCC%14)(O7)O[Si@@]%11(C7CCCCC7)([O]9[U]([N]#CC)(=O)(=O)(O8)(O[Si@@](C7CCCCC7)(O4)O[Si@@](C4CCCCC4)(O3)O[Si@](C3CCCCC3)(O%10)O1)[O](CC)CC)O[Si@@](C1CCCCC1)(O%13)O[Si@](C1CCCCC1)(O6)O%12)(=O)[O]25.CC#N.C(OCC)C.CC#N.CC#N
• Title of publication: Uranyl oxo silylation promoted by silsesquioxane coordination.
• Authors of publication: Assefa, Mikiyas K.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 19.266 ± 0.004 Å
• b: 31.423 ± 0.006 Å
• c: 24.877 ± 0.005 Å
• α: 90°
• β: 92.053 ± 0.003°
• γ: 90°
• Cell volume: 15051 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.19 K
• Number of distinct elements: 6
• 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: 0.1831
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No