Information card for entry 1554607

Structure parameters

• Formula: C82 H86 Cl N12 O3 U Zr
• Calculated formula: C82 H86 Cl N12 O3 U Zr
• SMILES: c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5ccc(C(C)(C)c6ccc(C=Nc7cc(C)c(C)cc7[N]7=Cc8ccc(C1(C)C)n8[U]47(n23)([n]1ccccc1)(=O)=[O][Zr]1234789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]7[cH]8[cH]9[cH]%101)Cl)[nH]6)[nH]5.c1ccccc1.C1CCCO1.c1ccccn1.c1ccccn1.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: 20.2769 ± 0.0012 Å
• b: 21.7767 ± 0.001 Å
• c: 18.5794 ± 0.0011 Å
• α: 90°
• β: 115.829 ± 0.007°
• γ: 90°
• Cell volume: 7384.4 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No