Information card for entry 4342717

Structure parameters

• Formula: C68 H83 I2 N10 O6 U Zn2
• Calculated formula: C68 H83 I2 N10 O6 U Zn2
• SMILES: Cc1cc2c(cc1C)[N]1=Cc3ccc4C(c5ccc(C=Nc6c(cc(C)c(C)c6)[N]6=Cc7ccc8C(c9ccc%10C=[N]2[U]6(n9%10)(n78)(=[O][Zn]1(n34)[n]1ccccc1)(=[O][Zn]([n]1ccccc1)(I)I)[O]1CCCC1)(C)C)[nH]5)(C)C.O1CCCC1.C1CCCO1.C1COCC1
• 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: 12.7534 ± 0.0002 Å
• b: 15.2777 ± 0.0002 Å
• c: 20.2051 ± 0.0003 Å
• α: 95.737 ± 0.001°
• β: 106.854 ± 0.001°
• γ: 111.132 ± 0.002°
• Cell volume: 3420.9 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No