Information card for entry 7114497

Structure parameters

• Chemical name: N-(2-(2-histidinyl)ethyl)aza-15-crown-5.sodium tetraphenylborate
• Formula: C39 H47 B N3 Na O4
• Calculated formula: C39 H47 B N3 Na O4
• SMILES: [Na]12345[O]6CC[N]3(CC[O]1CC[O]5CC[O]2CC6)CCc1[n]4c[nH]c1.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.6901 ± 0.0013 Å
• b: 18.9528 ± 0.0018 Å
• c: 27.676 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7181 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No