Information card for entry 4322149

Structure parameters

• Formula: C32 H40 I N8 Na
• Calculated formula: C32 H40 I N8 Na
• SMILES: [I-].[Na]123456[N]7(CC[N]1(CC[N]2(CC[N]3(CC7)Cc1[n]6cccc1)Cc1[n]5cccc1)Cc1ncccc1)Cc1[n]4cccc1
• 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: 8.997 ± 0.003 Å
• b: 14.117 ± 0.004 Å
• c: 25.162 ± 0.004 Å
• α: 90°
• β: 95.52 ± 0.02°
• γ: 90°
• Cell volume: 3181 ± 1.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.667
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No