Information card for entry 7062668

Structure parameters

• Formula: C26 H20 N3 O1.5
• Calculated formula: C26 H20 N3 O1.5
• SMILES: O.O.n1c2c([nH]c1c1ccc(c3ccncc3)cc1)c1c(c3c2cccc3)cccc1
• Title of publication: Visual and ratiometric fluorescent probe via an intramolecular charge transfer for detection of a nerve agent simulant in solutions and in the gas phase
• Authors of publication: Karak, Anirban; Banerjee, Shilpita; Halder, Satyajit; Mandal, Moumi; Banik, Dipanjan; Maiti, Anwesha; Jana, Kuladip; Mahapatra, Ajit Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 35
• Pages of publication: 16756 - 16763
• a: 11.8392 ± 0.0016 Å
• b: 12.4584 ± 0.0019 Å
• c: 16.46 ± 0.002 Å
• α: 104.498 ± 0.004°
• β: 96.983 ± 0.005°
• γ: 115.518 ± 0.004°
• Cell volume: 2046.8 ± 0.5 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No