Information card for entry 1554602

Structure parameters

• Formula: C77 H77 N15 O2 Rb U
• Calculated formula: C77 H77 N15 O2 Rb U
• SMILES: Cc1c(cc2c(N=Cc3[nH]c(cc3)C(C)(c3ccc(C=Nc4cc(C)c(C)cc4[N]4=Cc5ccc6n5[U]54(n4c(ccc4C=[N]25)C6(C)C)([n]2ccccc2)(=O)=O)[nH]3)C)c1)C.[Rb+].c1ccccn1.c1ccccn1.c1ccccn1.c1cccnc1.c1ncccc1.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: 13.6821 ± 0.0002 Å
• b: 21.8875 ± 0.0003 Å
• c: 24.244 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7260.28 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No