Information card for entry 1549790

Structure parameters

• Formula: C99 H99 Fe3 I2 N17 O10 U2
• Calculated formula: C99 H99 Fe3 I2 N17 O10 U2
• SMILES: [U]12345(O[Fe]6(Oc7ccccc7C=[N]6CC[N]4(CC[N]3=Cc3ccccc3O2)CC[N]5=Cc2ccccc2O1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)O[Fe](O[U]12345Oc6ccccc6C=[N]3CC[N]4(CC[N]5=Cc3ccccc3O1)CC[N]1[Fe](O2)(Oc2c(C=1)cccc2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[I-].[I-]
• 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: 13.7743 ± 0.0003 Å
• b: 21.1783 ± 0.0004 Å
• c: 24.452 ± 0.0005 Å
• α: 99.7615 ± 0.0017°
• β: 95.7326 ± 0.0016°
• γ: 98.8026 ± 0.0016°
• Cell volume: 6888.7 ± 0.3 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0609
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No