Information card for entry 1513627

Structure parameters

• Formula: C42 H56 I N2 O2.5 U
• Calculated formula: C42 H56 I N2 O2.5 U
• SMILES: c12ccc(C(C)(C)c3cccc4c3)n2[U](n2c(ccc2C4(C)C)C(C)(C)c2cc(ccc2)C1(C)C)([O]1CCCC1)I.C1COCC1.O1CCCC1
• Title of publication: Switchable π-coordination and C‒H metallation in small-cavity macrocyclic uranium and thorium complexes
• Authors of publication: Arnold, Polly L.; Farnaby, Joy H.; White, Rebecca C.; Kaltsoyannis, Nikolas; Gardiner, Michael G.; Love, Jason B.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 756
• a: 10.112 ± 0.005 Å
• b: 11.224 ± 0.005 Å
• c: 18.141 ± 0.005 Å
• α: 99.53 ± 0.005°
• β: 99.536 ± 0.005°
• γ: 108.352 ± 0.005°
• Cell volume: 1874.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No