Information card for entry 4085359

Structure parameters

• Formula: C63 H48 B2 F20 N2 U
• Calculated formula: C63 H48 B2 F20 N2 U
• SMILES: [BH]12[H][U]3456789%10%11%12%13([C]%14%15=[CH]3[CH]4=[C]5(C(C)(C)C3=[CH]6C(=CC=C3)C(C)(C)[C]37=[CH]8[CH]9=[C]%10(C(C)(C)C4=CC=CC(=[CH]%114)C%14(C)C)N%133)N%12%15)([H]1)[H]2.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)C
• Title of publication: Uranium(III) Coordination Chemistry and Oxidation in a Flexible Small-Cavity Macrocycle
• Authors of publication: Arnold, Polly L.; Farnaby, Joy H.; Gardiner, Michael G.; Love, Jason B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2114
• a: 12.5995 ± 0.0005 Å
• b: 14.4004 ± 0.0005 Å
• c: 17.7411 ± 0.0009 Å
• α: 76.775 ± 0.004°
• β: 76.666 ± 0.004°
• γ: 66.029 ± 0.003°
• Cell volume: 2828.8 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No