Information card for entry 4120817

Structure parameters

• Common name: Complex 1
• Formula: C96 H94 Cl2 N8 O6 Th2
• Calculated formula: C96 H94 Cl2 N8 O6 Th2
• SMILES: c12c3ccc4C(=c5ccc6[n]5[Th]578([Cl][Th]9%10%11%12([Cl]8)(n8c%13c%14ccc(C(=c%15ccc([n]%10%15)C(=c%10n%11c(cc%10)=C(c8cc%13)c8c(cc(cc8C)C)C)c8ccc(OC)cc8)c8c(cc(cc8C)C)C)n9%14)[O](C)CC[O]%12C)(n1c(C(=c1n5c(=C6c5ccc(OC)cc5)cc1)c1c(cc(cc1C)C)C)cc2)(n34)[O](C)CC[O]7C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Characterization of Thorium(IV) and Uranium(IV) Corrole Complexes
• Authors of publication: Ashleigh L. Ward; Heather L. Buckley; Wayne W. Lukens; John Arnold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13965 - 13971
• a: 26.5585 ± 0.0009 Å
• b: 23.3363 ± 0.0009 Å
• c: 20.8898 ± 0.0007 Å
• α: 90°
• β: 123.79 ± 0.002°
• γ: 90°
• Cell volume: 10760 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No