Information card for entry 4510503

Structure parameters

• Formula: C72 H106 O59 U8
• Calculated formula: C72 H90 O59 U8
• SMILES: O=[U]12345(=O)OC(=[O]3)[C@@]3(C[C@]6(C[C@@](C3)(C3=[O][U]78(=O)(=O)([O]=C6O[U]69(=O)(=O)([O]=C%10[C@@]%11(C[C@](C(=[O]1)O2)(C[C@@](C%11)(C1=[O][U]2(=O)(=O)([O]=C%11[C@@]%12(C[C@]%13(C[C@@](C%12)(C%12=[O][U]%14%15(=O)(=O)(O%12)([O]=C([C@]%12(C[C@@]%16(C[C@](C%12)(C(=[O][U]%12(=O)(=O)(O3)([O]=C%16O[U]3%16(=O)(=O)([O]=C%13O[U](=O)(=O)(O%11)(O1)([O]=C([C@]1(C[C@](C[C@](C1)(C(=[O]4)O5)C)(C(=[O]%16)O%12)C)C)O3)[OH2])[OH2])[OH2])O7)C)C)C)O%14)[O]=C([C@]1(C[C@](C[C@](C1)(C(=[O]6)O8)C)(C(=[O]9)O2)C)C)O%15)C)C)C)(O%10)[OH2])C)C)C)[OH2])[OH2])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: 25.4173 ± 0.0009 Å
• b: 15.8195 ± 0.0003 Å
• c: 28.8395 ± 0.001 Å
• α: 90°
• β: 110.241 ± 0.0017°
• γ: 90°
• Cell volume: 10879.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No