Information card for entry 1513625

Structure parameters

• Formula: C86 H114 Cl2 K2 N4 O4 Th2
• Calculated formula: C86 H114 Cl2 K2 N4 O4 Th2
• SMILES: [Th]12345678(N9[C]%102=CC=[C]39C(C)(c2c4c(ccc2)C([C]25=CC=[C]6(N12)C(C)(c1cccc(c71)C%10(C)C)C)(C)C)C)[Cl][Th]1234567([Cl]8)N8[C]92=CC=[C]38C(C)(C)c2c4c(ccc2)C(C)(C)[C]25=CC=[C]6(N12)C(C)(C)c1cccc(c71)C9(C)C.[K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1.CCCCCC
• 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: 10.5523 ± 0.0002 Å
• b: 18.0034 ± 0.0005 Å
• c: 23.5696 ± 0.0007 Å
• α: 90°
• β: 98.237 ± 0.002°
• γ: 90°
• Cell volume: 4431.5 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No