Information card for entry 7115311

Structure parameters

• Formula: C45 H56 Cl2 N3 O U
• Calculated formula: C45 H56 Cl2 N3 O U
• SMILES: [U]123456(Cl)(Cl)([N](=C(C)c7[n]1c(ccc7)C(=[N]2c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]3[cH]4[cH]5[c]61C(C)(C)c1ccccc1.O(CC)CC
• Title of publication: Utility of a redox-active pyridine(diimine) chelate in facilitating two electron oxidative addition chemistry at uranium
• Authors of publication: John J. Kiernicki; Phillip E. Fanwick; Suzanne C. Bart
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8189
• a: 8.2201 ± 0.0001 Å
• b: 24.8482 ± 0.0005 Å
• c: 20.3997 ± 0.0005 Å
• α: 90°
• β: 92.708 ± 0.001°
• γ: 90°
• Cell volume: 4162.08 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No