Information card for entry 4344660

Structure parameters

• Formula: C166 H196 Br5 N18 Na5 O58 U5
• Calculated formula: C166 H196 Br5 N18 Na5 O58 U5
• SMILES: [Br-].Br[U]123(=O)(=O)Oc4c(C=[N]2c2c([N]3=Cc3ccccc3O1)cc1[O]3[Na]5678([O](c1c2)CC[O]5CC[O]6CC[O]7CC[O]8CC3)[N]#CC)cccc4.[U]123(=O)(=O)(Oc4c(C=[N]2c2c([N]3=Cc3ccccc3O1)cc1[O]3[Na]5678([O](c1c2)CC[O]5CC[O]6CC[O]7CC[O]8CC3)([N]#CC)[N]#CC)cccc4)[OH2].[U]123(=O)(=O)(Oc4c(C=[N]2c2c([N]3=Cc3ccccc3O1)cc1[O]3[Na]5678([O](c1c2)CC[O]5CC[O]6CC[O]7CC[O]8CC3)([N]#CC)[N]#CC)cccc4)[OH2].[U]123(=O)(=[O]4)([OH2])Oc5c(cccc5)C=[N]2c2c([N]3=Cc3ccccc3O1)cc1[O]3[Na]5678([O](c1c2)CC[O]5CC[O]6CC[O]7CC[O]8CC3)([OH2])[O]=[U]123(=O)(Oc5c(C=[N]2c2c([N]3=Cc3ccccc3O1)cc1[O]3[Na]67894([O](c1c2)CC[O]9CC[O]6CC[O]7CC[O]8CC3)[OH2])cccc5)[OH2].N#CC.N#CC.N#CC.O.O.[Br-].[Br-].[Br-]
• Title of publication: Ion Pair Binding in the Solid-State with Ditopic Crown Ether Uranyl Salophen Receptors.
• Authors of publication: Mäkelä, Toni; Minkkinen, Miia-Elina; Rissanen, Kari
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1339 - 1346
• a: 13.55643 ± 0.00015 Å
• b: 55.9218 ± 0.0009 Å
• c: 25.9826 ± 0.0005 Å
• α: 90°
• β: 91.3064 ± 0.0012°
• γ: 90°
• Cell volume: 19692.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No