Information card for entry 7159575

Structure parameters

• Formula: C31 H20 N4 O5 S
• Calculated formula: C31 H20 N4 O5 S
• SMILES: s1c(nc2c1cccc2)c1c(Oc2c(N(=O)=O)cc(N(=O)=O)cc2)cc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: A turn-on fluorescent probe for selective detection of H₂S in environmental samples and bio-imaging in human breast cancer cells.
• Authors of publication: Banik, Dipanjan; Karak, Anirban; Halder, Satyajit; Banerjee, Shilpita; Mandal, Moumi; Maiti, Anwesha; Jana, Kuladip; Mahapatra, Ajit Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 8020 - 8030
• a: 8.09 ± 0.004 Å
• b: 11.34 ± 0.006 Å
• c: 15.677 ± 0.008 Å
• α: 73.356 ± 0.017°
• β: 87.625 ± 0.016°
• γ: 79.487 ± 0.017°
• Cell volume: 1354.7 ± 1.2 ų
• Cell temperature: 188 K
• Ambient diffraction temperature: 188 ± 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: 0.0929
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No