Information card for entry 4119445

Structure parameters

• Formula: C114 H110 N22 O4 Sc2 U2
• Calculated formula: C114 H110 N22 O4 Sc2 U2
• SMILES: C1c2ccc3C(C)(C)c4n5[U]678([N]=1c1c([N]9=Cc%10n%11c(C(C)(C)c%12n([Sc]9%11(O6)([n]6ccccc6)[n]6ccccc6)c(/C=N/c6c([N]7=Cc5cc4)cc(C)c(C)c6)cc%12)cc%10)cc(C)c(C)c1)(n23)O[U]1234([N]5=Cc6ccc(C(C)(C)c7n2c(cc7)C=[N]3c2cc(C)c(C)cc2/N=C/c2n3c(cc2)C(C)(C)c2n7c(cc2)C=[N](c2cc(C)c(C)cc52)[Sc]37([n]2ccccc2)(O4)[n]2ccccc2)n16)O8.c1ccccn1.c1ccccn1
• Title of publication: Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl-Rare Earth 5f1-4fn Complexes
• Authors of publication: Polly L. Arnold; Emmalina Hollis; Gary S. Nichol; Jason B. Love; Jean-Christophe Griveau; Roberto Caciuffo; Nicola Magnani; Laurent Maron; Ludovic Castro; Ahmed Yahia; Samuel O. Odoh; Georg Schreckenbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3841 - 3854
• a: 17.446 ± 0.005 Å
• b: 15.118 ± 0.005 Å
• c: 20.619 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.428 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5096 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0588
• 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