Information card for entry 1552025

Structure parameters

• Formula: C86 H123 K N2 O10 U
• Calculated formula: C86.0001 H123 K N2 O10 U
• 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: 19.8738 ± 0.0016 Å
• b: 19.8738 ± 0.0016 Å
• c: 19.8738 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7849.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No