Information card for entry 7114508

Structure parameters

• Chemical name: N-2-Phenylethylaza-18-crown-6.potassium iodide
• Formula: C20 H33 I K N O5
• Calculated formula: C20 H33 I K N O5
• SMILES: I[K]12345[O]6CC[N]5(CC[O]1CC[O]2CC[O]3CC[O]4CC6)CCc1ccccc1
• Title of publication: ??-Donor, ??-donor, and anion competition in ??-complexation of alkali metal cations
• Authors of publication: Hu, Jiaxin; Barbour, Leonard J.; Gokel, George W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1808
• a: 15.2796 ± 0.0014 Å
• b: 10.8811 ± 0.001 Å
• c: 14.076 ± 0.0013 Å
• α: 90°
• β: 93.035 ± 0.002°
• γ: 90°
• Cell volume: 2337 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No