Information card for entry 4116074

Structure parameters

• Chemical name: Na(H2O)(bicyclicbenzocrown)Cl.(2.62CHCl3).(0.31C6H14).(1.14H2O)
• Formula: C48.48 H53.24 Cl8.86 N4 Na O12.14
• Calculated formula: C48.48 H44.62 Cl8.86 N4 Na O12.14
• SMILES: C1(N(c2cc3[O]4CC[O]5CC[O]6c7c([O]8CC[O]9CC[O]([Na]45689([OH2])[OH2])c3cc2)ccc(N(C(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc5ccc1cc5)c3)cc2)C)c7)C)=O.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: A Macrobicyclic Receptor with Versatile Recognition Properties: Simultaneous Binding of an Ion Pair and Selective Complexation of Dimethylsulfoxide
• Authors of publication: Martin J. Deetz; Maoyu Shang; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6201 - 6207
• a: 14.075 ± 0.002 Å
• b: 17.906 ± 0.007 Å
• c: 23.885 ± 0.003 Å
• α: 90°
• β: 106.455 ± 0.017°
• γ: 90°
• Cell volume: 5773 ± 3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.1393
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No