Information card for entry 7159695

Structure parameters

• Formula: C23 H15 F6 N5 S
• Calculated formula: C23 H15 F6 N5 S
• SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1c(c2nc3ccccc3c(n2)N)cccc1
• Title of publication: A chloride-responsive molecular switch: driving ion transport and empowering antibacterial properties.
• Authors of publication: Das, Sribash; Karn, Rama; Kumar, Mohit; Srimayee, Soumya; Manna, Debasis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 114 - 119
• a: 26.509 ± 0.006 Å
• b: 8.6693 ± 0.0018 Å
• c: 19.55 ± 0.004 Å
• α: 90°
• β: 102.969 ± 0.005°
• γ: 90°
• Cell volume: 4378.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1474
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No