Information card for entry 1513623

Structure parameters

• Formula: C32 H36 Cl2 N2 Th
• Calculated formula: C32 H36 Cl2 N2 Th
• SMILES: [c]123[cH]4[cH]5[c]67C(C)(C)c8cc(ccc8)C(C)(C)[c]89[cH]%10[cH]%11[c]%12(C(c%13cc(C1(C)C)ccc%13)(C)C)[n]8[Th]34579%10%11%12([n]26)(Cl)Cl
• 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: 10.165 ± 0.0002 Å
• b: 15.515 ± 0.0004 Å
• c: 18.2424 ± 0.0004 Å
• α: 90°
• β: 91.134 ± 0.002°
• γ: 90°
• Cell volume: 2876.44 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No