Information card for entry 1554608

Structure parameters

• Formula: C87 H87 Cl Mg N17 O2 U
• Calculated formula: C87.5 H87.5 Cl Mg N16.5 O2 U
• 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[U]4(n13)(n1c(C=5)ccc1C2(C)C)(=O)O[Mg](Cl)([n]1ccccc1)[n]1ccccc1.n1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1.n1ccccc1.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: 24.852 ± 0.005 Å
• b: 23.01 ± 0.005 Å
• c: 28.754 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.183 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 16073 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No