Information card for entry 4124366

Structure parameters

• Formula: C47 H72 N6 O2 P U
• Calculated formula: C47 H72 N6 O2 P U
• SMILES: CC1=[N]([U]23456([O]=P(N(C)C)(N(C)C)N(C)C)([n]7c1cccc7C(=[N]2c1c(cc(cc1C)C)C)C)[c]1([c]3([c]4([c]5([c]16C)C)C)C)C)c1c(cc(cc1C)C)C.O1CCCC1
• Title of publication: Synthesis, Characterization, and Stoichiometric U-O Bond Scission in Uranyl Species Supported by Pyridine(diimine) Ligand Radicals.
• Authors of publication: Kiernicki, John J.; Cladis, Dennis P.; Fanwick, Phillip E.; Zeller, Matthias; Bart, Suzanne C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11115 - 11125
• a: 21.4076 ± 0.0011 Å
• b: 20.0894 ± 0.001 Å
• c: 21.4319 ± 0.001 Å
• α: 90°
• β: 93.2875 ± 0.0016°
• γ: 90°
• Cell volume: 9202 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No