Information card for entry 4344662

Structure parameters

• Formula: C34 H42 Br N5 O10 U
• Calculated formula: C34 H42 Br N5 O10 U
• SMILES: [U]123(Br)(=O)(=O)Oc4c(C=[N]2c2c([N]3=Cc3ccccc3O1)cc1OCCOCCOCCOCCOCCOc1c2)cccc4.N#CC.N#CC.[NH4+]
• 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: 15.6623 ± 0.0002 Å
• b: 16.1742 ± 0.0002 Å
• c: 15.9467 ± 0.0002 Å
• α: 90°
• β: 111.513 ± 0.001°
• γ: 90°
• Cell volume: 3758.27 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No