Information card for entry 4311614

Structure parameters

• Formula: C42 H58 I K N4 O8
• Calculated formula: C42 H58 I K N4 O8
• SMILES: I[K]12345([N]67CC[O]5CC[O]4CC[N]3(CC[O]2CC[O]1CC6)Cc1cc(NC(=O)c2cc(cc(c2)C(=O)Nc2cc(ccc2)C7)C(C)(C)C)ccc1)[O]=C(OCC)C
• 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: 13.4663 ± 0.0006 Å
• b: 24.679 ± 0.0011 Å
• c: 13.5514 ± 0.0006 Å
• α: 90°
• β: 100.675 ± 0.001°
• γ: 90°
• Cell volume: 4425.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No