Information card for entry 4510507

Structure parameters

• Formula: C120 H166 Cu6 O89 U10
• Calculated formula: C120 H150 Cu6 O89 U10
• SMILES: [U]123456(O[Cu]789[O]=C(O1)C1(CC%10(CC(C1)(C1=[O][Cu]%11([O]=C%12O[U]%13%14%15%16(O[Cu]([O]=C%10O%13)([O]=C(O%14)C%10(CC%13(CC(C%10)(C%10=[O][U]%14%17%18(=O)(=O)OC(=[O]%15)C%15(CC%19(CC(C%15)(C(=[O][U]%15%20(=O)(=O)(OC%19=[O]%16)[O]=C%16O[U]%19%21%22(=O)(=O)[O]%23=C(O[U]%24%23(=O)(=O)(O1)OC(=[O]7)C1(CC7(CC(C1)(C1=[O][U]%23%25%26(=O)(=O)OC%27=[O][Cu]([O]=C7O6)([O]9[Cu](O1)([O]=C(O%23)C1(CC(CC(C1)(C(=[O]%19)O%24)C)(C(=[O]%21)O[U]167(=O)(=O)OC(=[O]1)C1(CC(CC(C1)(C(O%20)=[O][Cu]([O]=C1O[U]9%19(=O)(=O)([O]=C%20O[U](=O)(=O)([O]2C%13=[O]3)(O%10)([O]4=C(O5)C2(CC%20(CC%27(C2)C)C)C)OC(=[O]9)C2(CC(CC1(C2)C)(C(=[O]%18)O%17)C)C)[O]=C(O7)C1(CC(CC(C1)(C(O%26)=[O]%19)C)(C(O6)=[O]%25)C)C)([OH2])([OH2])[OH2])C)(C(=[O]%22)O%15)C)C)C)C)[OH2])[OH2])C)C)C)C1(CC%12(CC%16(C1)C)C)C)O%14)C)C)C)C)C)C)([O]8%11)[OH2])=O)=O)C)C)C)=O
• Title of publication: Increasing Complexity in the Uranyl Ion‒Kemp’s Triacid System: From One- and Two-Dimensional Polymers to Uranyl‒Copper(II) Dodeca- and Hexadecanuclear Species
• Authors of publication: Thuéry, Pierre
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2665
• a: 17.7344 ± 0.0007 Å
• b: 19.4751 ± 0.0005 Å
• c: 27.1156 ± 0.0011 Å
• α: 83.831 ± 0.003°
• β: 87.186 ± 0.002°
• γ: 82.214 ± 0.002°
• Cell volume: 9219.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No