Information card for entry 4119440

Structure parameters

• Formula: C77 H75 Cl Li N15 O2 Sm U
• Calculated formula: C77 H75 Cl Li N15 O2 Sm U
• SMILES: C1c2ccc3C(C)(C)c4ccc5C=[N]6c7cc(C)c(C)cc7[N]7=Cc8ccc9C(C)(C)c%10ccc%11C=[N]%12c%13cc(C)c(cc%13[N]=1[U]16(n23)(n45)(O[Sm]7%12(n89)(n%10%11)([n]2ccccc2)[Cl]1)O[Li]([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)C.c1ccccn1.c1ncccc1.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: 27.8826 ± 0.0003 Å
• b: 27.8826 ± 0.0003 Å
• c: 19.9897 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15540.8 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No