Information card for entry 1550696

Structure parameters

• Formula: C25 H22 I N3 O S2
• Calculated formula: C25 H24 I N3 O S2
• SMILES: s1c(nc2c1cccc2)c1c(OC(=S)N(C)C)c(/C=C/c2cc[n+](cc2)C)cc(C)c1.[I-]
• Title of publication: Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe
• Authors of publication: Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.4772 ± 0.0013 Å
• b: 20.032 ± 0.002 Å
• c: 20.904 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5643.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No