Information card for entry 4338476

Structure parameters

• Formula: C28 H20 N4 O8 U2
• Calculated formula: C28 H20 N4 O8 U2
• SMILES: c12ccccc1[N]1=CC=[N]3c4ccccc4[O]4[U]13(=O)(=O)(O2)[O]1[U]234([N](c4c(cccc4)O3)=CC=[N]2c2ccccc12)(=O)=O
• Title of publication: Experimental and Theoretical Approaches to Redox Innocence of Ligands in Uranyl Complexes: What Is Formal Oxidation State of Uranium in Reductant of Uranyl(VI)?
• Authors of publication: Takao, Koichiro; Tsushima, Satoru; Ogura, Toshinari; Tsubomura, Taro; Ikeda, Yasuhisa
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5772 - 5780
• a: 14.4373 ± 0.0005 Å
• b: 12.5919 ± 0.0004 Å
• c: 14.7778 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2686.5 ± 0.16 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No