Information card for entry 1554609

Structure parameters

• Formula: C312 H312 Cs6 N60 O12 U6
• Calculated formula: C312 H312 Cs6 N60 O12 U6
• SMILES: c12ccc3C=Nc4cc(C)c(C)cc4N=Cc4[n-]c(cc4)C(C)(C)c4[nH]c(cc4)/C=[NH+]/c4cc(C)c(C)cc4[N]4[U](n13)(n1c(C=4)ccc1C2(C)C)([n]1ccccc1)(=O)=O.[Cs+].c1ccccn1
• Title of publication: Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study
• Authors of publication: Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L.
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 42
• Pages of publication: 9740
• a: 27.7671 ± 0.0004 Å
• b: 27.7671 ± 0.0004 Å
• c: 35.7644 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23880.5 ± 0.6 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No