Information card for entry 1513629

Structure parameters

• Common name: U2I4L
• Formula: C32 H36 I4 N2 U2
• Calculated formula: C32 H36 I4 N2 U2
• SMILES: [U]12345(I)(I)[n]67[U]89%10%11(I)(I)[n]1%12[c]18[cH]9[cH]%10[c]%11%12C(C)(C)c8cc(C([c]62[cH]3[cH]4[c]75C(c2cccc(c2)C1(C)C)(C)C)(C)C)ccc8
• 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: 31.0498 ± 0.0007 Å
• b: 11.5475 ± 0.0002 Å
• c: 10.1812 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.44 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No