Information card for entry 1514082

Structure parameters

• Formula: C63 H57 Cl3 N10 O6
• Calculated formula: C63 H57 Cl3 N10 O6
• SMILES: ClC(Cl)Cl.COc1ccc(cc1)/N=N/c1cc2Cc3cccc(c3OCc3nnn(c3)Cc3ccccc3)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)OCc1nnn(c1)Cc1ccccc1)c3O)/N=N/c1ccc(cc1)OC
• Title of publication: Triazole- and azo-coupled calix[4]arene as a highly sensitive chromogenic sensor for Ca2+ and Pb2+ ions
• Authors of publication: Kai-Chi Chang; In-Hao Su; Gene-Hsiang Lee; Wen-Sheng Chung
• Journal of publication: Tetrahedron Letters
• Year of publication: 2007
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 7274 - 7278
• a: 25.3068 ± 0.0011 Å
• b: 10.567 ± 0.0004 Å
• c: 21.5706 ± 0.0013 Å
• α: 90°
• β: 101.372 ± 0.003°
• γ: 90°
• Cell volume: 5655.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.2174
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No