Information card for entry 4124292

Structure parameters

• Formula: C37 H46 N3 O2 U
• Calculated formula: C37 H46 N3 O2 U
• SMILES: [U]123456(=O)(=O)([N](=C(C)c7[n]1c(ccc7)C(=[N]2c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• 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: 12.1266 ± 0.0008 Å
• b: 22.268 ± 0.0015 Å
• c: 14.529 ± 0.0008 Å
• α: 90°
• β: 104.098 ± 0.004°
• γ: 90°
• Cell volume: 3805.2 ± 0.4 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No