Information card for entry 1552026

Structure parameters

• Formula: C67 H86 N3 O3 U
• Calculated formula: C67 H86 N3 O3 U
• SMILES: [U]12345Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc6C12CC3CC(CC(C1)C3)C2)C.c1ccccc1C
• 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: 15.4665 ± 0.0005 Å
• b: 18.133 ± 0.0007 Å
• c: 19.847 ± 0.0007 Å
• α: 90°
• β: 92.049 ± 0.003°
• γ: 90°
• Cell volume: 5562.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No