Information card for entry 4311612

Structure parameters

• Formula: C38 H50 Br N4 Na O6
• Calculated formula: C38 H50 Br N4 Na O6
• SMILES: Br[Na]1234[O]5CC[N]61CC[O]4CC[O]3CCN(CC[O]2CC5)Cc1cc(NC(=O)c2cc(C(=O)Nc3cc(C6)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: 8.4819 ± 0.0008 Å
• b: 29.976 ± 0.003 Å
• c: 15.3807 ± 0.0014 Å
• α: 90°
• β: 99.346 ± 0.002°
• γ: 90°
• Cell volume: 3858.7 ± 0.6 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: 0.0641
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No