Information card for entry 4026923

Structure parameters

• Formula: C72 H90 N6 O10
• Calculated formula: C72 H90 N6 O10
• SMILES: O=C1N(N(C)C(C)=C1NC(=O)COc1c2cc(C(C)(C)C)cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)NC3=C(N(N(c4ccccc4)C3=O)C)C)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)c1ccccc1.CCO.O
• Title of publication: Lower Rim 1,3-Di{4-antipyrine}amide Conjugate of Calix[4]arene: Synthesis, Characterization, and Selective Recognition of Hg2+ and Its Sensitivity toward Pyrimidine Bases
• Authors of publication: Jayaraman Dessingou; Khatija Tabbasum; Atanu Mitra; Vijaya Kumar Hinge; Chebrolu P. Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1406 - 1413
• a: 22.4499 ± 0.0007 Å
• b: 11.9982 ± 0.0003 Å
• c: 25.5576 ± 0.0008 Å
• α: 90°
• β: 107.797 ± 0.004°
• γ: 90°
• Cell volume: 6554.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No