Information card for entry 4119438

Structure parameters

• Formula: C122 H126 N22 O4 Sm2 U2
• Calculated formula: C122 H126 N22 O4 Sm2 U2
• SMILES: C1=Nc2c([N]3=Cc4n5c(C(c6n7c(C=[N]8[Sm]357([n]3ccccc3)(O[U]357(n9c1ccc9C(CC)(CC)c1n3c(cc1)C=[N]5c1cc(C)c(C)cc81)O[U]135(n8c9C=Nc%10c([N]%11=Cc%12n%13c(C(c%14n%15c(C=[N](c%16c([N]3=Cc3n1c(C(c8cc9)(CC)CC)cc3)cc(C)c(C)c%16)[Sm]%11%13%15([n]1ccccc1)(O5)[n]1ccccc1)cc%14)(CC)CC)cc%12)cc(C)c(C)c%10)O7)[n]1ccccc1)cc6)(CC)CC)cc4)cc(C)c(C)c2.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: 35.5323 ± 0.0004 Å
• b: 13.0648 ± 0.0001 Å
• c: 26.9654 ± 0.0002 Å
• α: 90°
• β: 92.584 ± 0.001°
• γ: 90°
• Cell volume: 12505.2 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No