Information card for entry 4115584

Structure parameters

• Formula: C38 H50 Cl N4 Na O6
• Calculated formula: C38 H50 Cl N4 Na O6
• SMILES: Cl[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: Selective Recognition of an Alkali Halide Contact Ion-Pair
• Authors of publication: Joseph M. Mahoney; Alicia M. Beatty; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 5847 - 5848
• a: 23.818 ± 0.002 Å
• b: 11.9742 ± 0.0012 Å
• c: 26.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7622.6 ± 1.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No