Information card for entry 4345422

Structure parameters

• Formula: C48 H68 Na4 O36 U4
• Calculated formula: C48 H68 Na4 O36 U4
• SMILES: [C@H]12[C@@H](CCCC1)C1=[O][U]345(=O)(=O)(O1)OC(=[O]4)[C@@H]1CCCC[C@H]1C1=[O][U]467(O1)(=O)(=O)[O]=C(O4)[C@H]1[C@@H](CCCC1)C1=[O][U]48(=O)(=O)(OC2=[O]4)(O1)OC(=[O]8)[C@H]1[C@@H](CCCC1)C1=[O][U]24(OC(=[O]2)[C@H]2[C@@H](CCCC2)C(=[O]5)O3)(O1)(OC(=[O]4)[C@H]1[C@@H](CCCC1)C(=[O]7)O6)(=O)=O.[Na+].O.[Na+].O.O.[Na+].O.[Na+]
• Title of publication: Coordination Polymers and Cage-Containing Frameworks in Uranyl Ion Complexes with rac- and (1R,2R)-trans-1,2-Cyclohexanedicarboxylates: Consequences of Chirality.
• Authors of publication: Thuéry, Pierre; Harrowfield, Jack
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1455 - 1469
• a: 17.8219 ± 0.0004 Å
• b: 17.8219 ± 0.0004 Å
• c: 19.9154 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6325.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No