Information card for entry 4322147

Structure parameters

• Formula: C24 H44 I N4 Na O8
• Calculated formula: C24 H44 I N4 Na O8
• SMILES: [I-].[Na]1234567[O]=C(OCC)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)OCC)CC(=[O]2)OCC)CC(=O)[O]1CC
• Title of publication: Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly Selective and Three-Dimensional Encapsulation of Na+ Ion
• Authors of publication: Hiroshi Tsukube; Yoshihisa Mizutani; Satoshi Shinoda; Tsuyoshi Okazaki; Makoto Tadokoro; Kenzi Hori
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3506 - 3512
• a: 13.486 ± 0.007 Å
• b: 13.637 ± 0.004 Å
• c: 17.274 ± 0.004 Å
• α: 90°
• β: 112.5 ± 0.02°
• γ: 90°
• Cell volume: 2935 ± 1.9 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: 0.0244
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No