Information card for entry 7115313

Structure parameters

• Formula: C61 H72 N3 O2 Se2 U
• Calculated formula: C61 H72 N3 O2 Se2 U
• SMILES: [U]123456([Se]c7ccccc7)([Se]c7ccccc7)([N](=C(C)c7[n]1c(ccc7)C(=[N]2c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]3[c]4([cH]5[cH]61)C(C)(C)c1ccccc1.O1CCCC1.O1CCCC1
• 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: 11.7186 ± 0.0002 Å
• b: 26.9121 ± 0.0004 Å
• c: 17.5708 ± 0.0003 Å
• α: 90°
• β: 100.642 ± 0.001°
• γ: 90°
• Cell volume: 5446.03 ± 0.16 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 6
• 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: 0.085
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No