Information card for entry 4036918

Structure parameters

• Formula: C19 H17 I N2 S
• Calculated formula: C19 H17 I N2 S
• SMILES: [I-].S1c2c(N(/C1=C/c1[n+](c3c(cc1)cccc3)C)C)cccc2
• Title of publication: Nonplanar Monocyanines: Meso-Substituted Thiazole Orange with High Photostability and Their Synthetic Strategy as well as a Cell Association Study.
• Authors of publication: Guan, Li; Li, Anyang; Song, Yinyin; Yan, Mengqi; Gao, Dengfeng; Zhang, Xianghan; Li, Bin; Wang, Lanying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6303 - 6313
• a: 8.053 ± 0.003 Å
• b: 10.199 ± 0.004 Å
• c: 12.356 ± 0.005 Å
• α: 114.295 ± 0.006°
• β: 90.071 ± 0.007°
• γ: 109.686 ± 0.006°
• Cell volume: 859.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1338
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.3081
• Weighted residual factors for all reflections included in the refinement: 0.3287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No