Information card for entry 7059780

Structure parameters

• Formula: C24 H23 Cl2 N6 O6
• Calculated formula: C24 H23 Cl2 N6 O6
• SMILES: Clc1cc(/C=N/NC(=O)c2nc(C(=O)N/N=C/c3cc(Cl)ccc3O)ccc2)c(O)cc1.O.O=CN(C)C
• Title of publication: Chromogenic and fluorogenic “off–on–off” chemosensor for selective and sensitive detection of aluminum (Al3+) and bifluoride (HF2−) ions in solution and in living Hep G2 cells: synthesis, experimental and theoretical studies
• Authors of publication: Pramanik, Samit; Manna, Saikat Kumar; Pathak, Sudipta; Mondal, Debasish; Pal, Kunal; Mukhopadhyay, Subrata
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13259 - 13265
• a: 13.8336 ± 0.0011 Å
• b: 14.4635 ± 0.0011 Å
• c: 15.3548 ± 0.0012 Å
• α: 66.622 ± 0.002°
• β: 71.512 ± 0.002°
• γ: 85.747 ± 0.003°
• Cell volume: 2669.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No