Information card for entry 7106608

Structure parameters

• Formula: C58 H64 Cl2 N2 O2 U
• Calculated formula: C58 H64 Cl2 N2 O2 U
• SMILES: c1(cc(cc(c1)C(C)(C)C)C(C)(C)C)[N]1[U]2(OC(=CC=1c1ccccc1)c1ccccc1)(Cl)([N](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(c1ccccc1)C=C(O2)c1ccccc1)Cl
• 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: 10.222 ± 0.0016 Å
• b: 11.5941 ± 0.0018 Å
• c: 12.512 ± 0.002 Å
• α: 76.814 ± 0.002°
• β: 80.226 ± 0.002°
• γ: 65.223 ± 0.002°
• Cell volume: 1306.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0496
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No