Information card for entry 1508245

Structure parameters

• Formula: C46 H84 N2 O2 Si4 U2
• Calculated formula: C46 H84 N2 O2 Si4 U2
• SMILES: [U]12345(Oc6c(cccc6C(C)(C)C)C(C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[CH]67[U]89%10%11(Oc%12c(cccc%12C(C)(C)C)C(C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[CH]36[CH]49[CH]5%10[CH]1%11[CH]278
• Title of publication: Spontaneous reduction and C-H borylation of arenes mediated by uranium(III) disproportionation.
• Authors of publication: Arnold, Polly L.; Mansell, Stephen M.; Maron, Laurent; McKay, David
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 668 - 674
• a: 9.9492 ± 0.0003 Å
• b: 16.7596 ± 0.0004 Å
• c: 31.5821 ± 0.001 Å
• α: 90°
• β: 94.515 ± 0.003°
• γ: 90°
• Cell volume: 5249.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No