Information card for entry 4120818

Structure parameters

• Common name: Complex 2
• Formula: C96 H94 Cl2 N8 O6 U2
• Calculated formula: C96 H94 Cl2 N8 O6 U2
• SMILES: c12n3c(C(=c4ccc5[n]4[U]463(n3c(=C(c7ccc2n47)c2c(C)cc(cc2C)C)ccc3=C5c2ccc(OC)cc2)([O](CCOC)C)[Cl][U]234(n5c7c8ccc(C(=c9ccc([n]39)C(=c3n2c(cc3)=C(c5cc7)c2c(cc(cc2C)C)C)c2ccc(OC)cc2)c2c(cc(cc2C)C)C)n48)([O](CCOC)C)[Cl]6)c2c(cc(cc2C)C)C)cc1
• 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: 27.0738 ± 0.0014 Å
• b: 23.6955 ± 0.0012 Å
• c: 20.6036 ± 0.0011 Å
• α: 90°
• β: 123.272 ± 0.002°
• γ: 90°
• Cell volume: 11051.1 ± 1 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: 0.0833
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No