Information card for entry 4124364

Structure parameters

• Formula: C45 H62 N3 O4 U
• Calculated formula: C45 H62 N3 O4 U
• SMILES: [U]123456(=O)(=O)([N](=C(C)c7[n]1c(C(=[N]2c1c(cc(cc1C)C)C)C)ccc7)c1c(cc(cc1C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O1CCCC1.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: 11.3098 ± 0.0005 Å
• b: 18.6329 ± 0.0007 Å
• c: 19.8541 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4183.9 ± 0.3 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No