Information card for entry 1508241

Structure parameters

• Formula: C76 H107 B O4 U2
• Calculated formula: C76 H107 B O4 U2
• SMILES: [U]12345(Oc6c(cccc6C(C)(C)C)C(C)(C)C)(Oc6c(cccc6C(C)(C)C)C(C)(C)C)[C]67([U]89%10%11(Oc%12c(cccc%12C(C)(C)C)C(C)(C)C)(Oc%12c(cccc%12C(C)(C)C)C(C)(C)C)[CH]16[CH]28[C]39(B1C2CCCC1CCC2)[CH]4%10[CH]57%11)c1ccccc1
• 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: 24.882 ± 0.0001 Å
• b: 10.719 ± 0.0001 Å
• c: 25.2792 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6742.22 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No