Information card for entry 4322148

Structure parameters

• Formula: C33 H66 Cl3 N8 Na O4
• Calculated formula: C33 H64 Cl3 N8 Na O4
• SMILES: [Cl-].ClCCl.[Na]1234567[O]=C(N(CC)CC)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N(CC)CC)CC(=[O]2)N(CC)CC)CC(=[O]1)N(CC)CC
• 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: 12.021 ± 0.003 Å
• b: 14.668 ± 0.004 Å
• c: 12.023 ± 0.003 Å
• α: 91.94 ± 0.02°
• β: 90.61 ± 0.02°
• γ: 91.96 ± 0.02°
• Cell volume: 2117.3 ± 0.9 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.807
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No