Information card for entry 1549787

Structure parameters

• Formula: C64 H64 Fe N10 O10 U2
• Calculated formula: C64 H64 Fe N10 O10 U2
• SMILES: [U]1234(Oc5ccccc5C=[N]2CC[N]3(CC[N]4=Cc2ccccc2O1)CC[N]1[Fe]2(Oc3c(C=1)cccc3)(Oc1c(C=[N]2CC[N]23[U]45(Oc6ccccc6C=[N]4CC2)(Oc2c(C=[N]5CC3)cccc2)(=O)=O)cccc1)([n]1ccccc1)[n]1ccccc1)(=O)=O
• 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: 46.746 ± 0.005 Å
• b: 13.2744 ± 0.0003 Å
• c: 24.296 ± 0.003 Å
• α: 90°
• β: 145.84 ± 0.03°
• γ: 90°
• Cell volume: 8465 ± 7 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No