Information card for entry 1508322

Structure parameters

• Formula: C69 H67 Cl3 N6 O16
• Calculated formula: C69 H67 Cl3 N6 O16
• SMILES: c1cc(C(=O)C)c(cc1)OCCOCCOCCOc1c2Cc3cc(cc(c3O)Cc3c(c(Cc4c(c(Cc1ccc2)cc(c4)N=Nc1ccc(cc1)N(=O)=O)O)ccc3)OCCOCCOCCOc1c(cccc1)C(=O)C)N=Nc1ccc(cc1)N(=O)=O.ClC(Cl)Cl
• Title of publication: Azocalix[4]arene Strapped Calix[4]pyrrole: A Confirmable Fluoride Sensor.
• Authors of publication: Thiampanya, Preecha; Muangsin, Nongnuj; Pulpoka, Buncha
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4050 - 4053
• a: 17.9165 ± 0.0005 Å
• b: 16.5501 ± 0.0004 Å
• c: 22.8972 ± 0.0006 Å
• α: 90°
• β: 101.726 ± 0.001°
• γ: 90°
• Cell volume: 6647.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1697
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2447
• Weighted residual factors for all reflections included in the refinement: 0.3053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No