Information card for entry 4343123

Structure parameters

• Formula: C55 H63 N9 O4 U
• Calculated formula: C55 H63 N9 O4 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)[nH]6)[nH]5.C1CCCO1.C1CCCO1
• Title of publication: Control of oxo-group functionalization and reduction of the uranyl ion.
• Authors of publication: Arnold, Polly L.; Pécharman, Anne-Frédérique; Lord, Rianne M.; Jones, Guy M.; Hollis, Emmalina; Nichol, Gary S.; Maron, Laurent; Fang, Jian; Davin, Thomas; Love, Jason B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3702 - 3710
• a: 13.3655 ± 0.0003 Å
• b: 14.7033 ± 0.0003 Å
• c: 26.6592 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5239 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No