Information card for entry 7061713

Structure parameters

• Formula: C25 H17 N5 O7 S2
• Calculated formula: C25 H17 N5 O7 S2
• SMILES: s1c(c2nc(c[n+](c2)Cc2ccccc2)c2sccc2)ccc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: A pyrazinium-based fluorescent chemosensor for the selective detection of 2,4,6-trinitrophenol in an aqueous medium
• Authors of publication: Pragya,; Saini, Vaishali; Rangan, Krishnan; Khungar, Bharti
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16907 - 16913
• a: 18.0779 ± 0.0003 Å
• b: 20.0433 ± 0.0003 Å
• c: 14.3377 ± 0.0003 Å
• α: 90°
• β: 111.423 ± 0.002°
• γ: 90°
• Cell volume: 4836.2 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No