Information card for entry 7115310

Structure parameters

• Formula: C57 H66 N3 O S2 U
• Calculated formula: C57 H66 N3 O S2 U
• SMILES: [U]123456(Sc7ccccc7)(Sc7ccccc7)([N](c7c(cc(cc7C)C)C)=C(c7[n]2c(ccc7)C(=[N]1c1c(cc(cc1C)C)C)C)C)[cH]1[cH]3[cH]4[cH]5[c]61C(c1ccccc1)(C)C.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: 11.8172 ± 0.0004 Å
• b: 19.4061 ± 0.0007 Å
• c: 24.4379 ± 0.0008 Å
• α: 90°
• β: 99.239 ± 0.003°
• γ: 90°
• Cell volume: 5531.5 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.069
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No