Information card for entry 7106610

Structure parameters

• Formula: C62 H74 I2 N2 O3 Pu
• Calculated formula: C58 H64 I2 N2 O2 Pu
• SMILES: O1[Pu]2(I)(I)([N](c3cc(cc(c3)C(C)(C)C)C(C)(C)C)=C(c3ccccc3)C=C1c1ccccc1)[N](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(c1ccccc1)C=C(O2)c1ccccc1
• Title of publication: Differences in actinide metal-ligand orbital interactions: comparison of U(IV) and Pu(IV) B-ketoiminate N,O donor complexes
• Authors of publication: David Schnaars; Enrique Batista; Andrew Gaunt; Trevor Hayton; Iain May; Sean Reilly; Brian Scott; Guang Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7647
• a: 10.1318 ± 0.001 Å
• b: 11.8288 ± 0.0011 Å
• c: 13.1117 ± 0.0013 Å
• α: 105.299 ± 0.001°
• β: 103.816 ± 0.001°
• γ: 93.757 ± 0.001°
• Cell volume: 1457.9 ± 0.2 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No