Information card for entry 7114496

Structure parameters

• Chemical name: N-(2-(4-hydrophenyl)ethyl)aza-15-crown-5.sodium tetraphenylborate
• Formula: C42 H50 B N Na O5.5
• Calculated formula: C42 H50 B N Na O5.5
• SMILES: [Na]1234[N]5(CC[O]3CC[O]4CC[O]2CC[O]1CC5)CCc1ccc(O)cc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Sodium cation complexation behavior of the heteroaromatic sidechains of histidine and tryptophan
• Authors of publication: Hu, Jiaxin; Barbour, Leonard J.; Ferdani, Riccardo; Gokel, George W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1810
• a: 17.7598 ± 0.0011 Å
• b: 17.7598 ± 0.0011 Å
• c: 47.817 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15082 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No