Information card for entry 1552027

Structure parameters

• Formula: C79 H107 O8 U
• Calculated formula: C79 H107 O8 U
• SMILES: c12c(c3c(c(c1C)Cc1c(O[U](Oc4c(C2)cc(cc4C24CC5CC(CC(C2)C5)C4)C)(Oc2c(C3)cc(C)cc2C23CC4CC(CC(C4)C3)C2)([O]2CCCC2)=O)c(cc(c1)C)C12CC3CC(C2)CC(C1)C3)C)C.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: The role of uranium-arene bonding in H2O reduction catalysis
• Authors of publication: Dominik P. Halter; Frank W. Heinemann; Laurent Maron; Karsten Meyer
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 259 - 267
• a: 41.761 ± 0.002 Å
• b: 15.8422 ± 0.0006 Å
• c: 24.5005 ± 0.0015 Å
• α: 90°
• β: 124.439 ± 0.003°
• γ: 90°
• Cell volume: 13368.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No