Information card for entry 1549789

Structure parameters

• Formula: C63 H99 K2 N8 O17 U
• Calculated formula: C63 H99 K2 N8 O17 U
• SMILES: [U]1234(Oc5ccccc5C=[N]2CC[N]3(CC[N]4=Cc2ccccc2O1)CC/N=C/c1c([O-])cccc1)(=[O][K]1234567[O]8CC[N]97CC[O]2CC[O]3CC[N]6(CC[O]1CC8)CC[O]5CC[O]4CC9)=O.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: The effect of iron binding on uranyl(v) stability.
• Authors of publication: Faizova, Radmila; White, Sarah; Scopelliti, Rosario; Mazzanti, Marinella
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 38
• Pages of publication: 7520 - 7527
• a: 12.542 ± 0.006 Å
• b: 13.779 ± 0.01 Å
• c: 23.86 ± 0.03 Å
• α: 81.55 ± 0.06°
• β: 78.59 ± 0.05°
• γ: 86.58 ± 0.04°
• Cell volume: 3996 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No