Information card for entry 1554604

Structure parameters

• Formula: C87 H87 Cl N9 O2 Ti U
• Calculated formula: C87 H87 Cl N9 O2 Ti U
• 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][Ti]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.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 20.517 ± 0.005 Å
• b: 21.431 ± 0.005 Å
• c: 19.018 ± 0.005 Å
• α: 90 ± 0.005°
• β: 117.115 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7443 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No