Information card for entry 7061712

Structure parameters

• Formula: C19.5 H17 Br N2 O0.5 S2
• Calculated formula: C19.5 H17 Br N2 O0.5 S2
• 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: 13.613 ± 0.0002 Å
• b: 18.6032 ± 0.0002 Å
• c: 15.0166 ± 0.0002 Å
• α: 90°
• β: 90.264 ± 0.001°
• γ: 90°
• Cell volume: 3802.84 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No