Information card for entry 7114509

Structure parameters

• Chemical name: N-2-Phenylethylaza-18-crown-6.potassium tetra(4-chlorophenyl)borate
• Formula: C44 H49 B Cl4 K N O5
• Calculated formula: C44 H49 B Cl4 K N O5
• SMILES: [K]12345([Cl]c6ccc([B](c7ccc(Cl)cc7)(c7ccc(Cl)cc7)c7ccc(Cl)cc7)cc6)[O]6CC[O]3CC[O]4CC[N]5(CC[O]1CC[O]2CC6)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: 16.0216 ± 0.0017 Å
• b: 13.3313 ± 0.0014 Å
• c: 20.516 ± 0.002 Å
• α: 90°
• β: 91.629 ± 0.002°
• γ: 90°
• Cell volume: 4380.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No