Information card for entry 4311615

Structure parameters

• Formula: C38 H50 I N4 Na O6
• Calculated formula: C38 H50 I N4 Na O6
• SMILES: I[Na]123[O]4CCN5CC[O]3CC[O]2CCN(CC[O]1CC4)Cc1cc(NC(=O)c2cc(C(=O)Nc3cc(C5)ccc3)cc(c2)C(C)(C)C)ccc1
• Title of publication: Transport of Alkali Halides through a Liquid Organic Membrane Containing a Ditopic Salt-Binding Receptor
• Authors of publication: Joseph M. Mahoney; Gayathri U. Nawaratna; Alicia M. Beatty; Peter J. Duggan; Bradley D. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5902 - 5907
• a: 8.6649 ± 0.0006 Å
• b: 29.681 ± 0.002 Å
• c: 15.4372 ± 0.001 Å
• α: 90°
• β: 100.249 ± 0.001°
• γ: 90°
• Cell volume: 3906.8 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No