Information card for entry 1508250

Structure parameters

• Formula: C52 H71 Cr O7 U
• Calculated formula: C52 H71 Cr O7 U
• SMILES: [U](Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)[O]#C[Cr]12345(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)OC
• 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: 11.8917 ± 0.0003 Å
• b: 15.9353 ± 0.0005 Å
• c: 26.8697 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5091.7 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No