Information card for entry 7116861

Structure parameters

• Formula: C77 H76 K N15 O2 U
• Calculated formula: C77 H77 K N15 O2 U
• SMILES: c12ccc3C(C)(C)c4ccc5C=[N]6c7cc(C)c(C)cc7N=Cc7ccc([nH]7)C(C)(C)c7ccc([nH]7)C=Nc7cc(C)c(C)cc7[N](=C1)[U]6([n]1ccccc1)(=O)(=O)(n45)n23.[K]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1).c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: Catalytic one-electron reduction of uranyl(VI) to Group 1 uranyl(V) complexes via Al(III) coordination
• Authors of publication: Markus Zegke; Gary S. Nichol; Polly L. Arnold; Jason B. Love
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5876
• a: 13.693 ± 0.0003 Å
• b: 21.7419 ± 0.0005 Å
• c: 24.2382 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7216 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No