Information card for entry 1554605

Structure parameters

• Formula: C86.48 H86.48 Cl3 Mg N15 O2 U Zr
• Calculated formula: C86.48 H86.48 Cl3 Mg N15 O2 U Zr
• SMILES: c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5[nH]c(cc5)C(C)(C)c5[nH]c(cc5)C=Nc5cc(C)c(C)cc5[N]5=Cc6[n]([U]45([n]13)([n]1ccccc1)(=O)=[O][Zr]1345789%10([cH]%11[cH]1[cH]3[cH]4[cH]5%11)([cH]1[cH]7[cH]8[cH]9[cH]%101)Cl)c(cc6)C2(C)C.n1ccccc1.c1cccc[n]1[Mg](Cl)([n]1ccccc1)(Cl)([n]1ccccc1)[n]1ccccc1.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: 47.424 ± 0.005 Å
• b: 14.484 ± 0.005 Å
• c: 30.602 ± 0.005 Å
• α: 90 ± 0.005°
• β: 127.576 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 16659 ± 7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1889
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No