Information card for entry 1508149

Structure parameters

• Formula: C87 H86 Li2 N17 O2 U
• Calculated formula: C87 H86 Li2 N17 O2 U
• SMILES: [U]1234(=[O][Li]([n]5ccccc5)([n]5ccccc5)[n]5ccccc5)([n]5ccccc5)=[O][Li]5([n]6ccccc6)n6c7ccc6C(C)(C)c6ccc([nH]6)C=Nc6cc(C)c(C)cc6[N]1=Cc1ccc(C(c6n2c(cc6)C=[N]4c2c([N]5=C7)cc(C)c(C)c2)(C)C)n31.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Uranyl oxo activation and functionalization by metal cation coordination.
• Authors of publication: Arnold, Polly L.; Pécharman, Anne-Frédérique; Hollis, Emmalina; Yahia, Ahmed; Maron, Laurent; Parsons, Simon; Love, Jason B.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1056 - 1061
• a: 14.0928 ± 0.0003 Å
• b: 24.2786 ± 0.0003 Å
• c: 22.7601 ± 0.0004 Å
• α: 90°
• β: 90.769 ± 0.001°
• γ: 90°
• Cell volume: 7786.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No