Information card for entry 4036917

Structure parameters

• Formula: C28 H27 Cl2 I N2 S
• Calculated formula: C28 H27 Cl2 I N2 S
• SMILES: Cc1ccc(cc1)C/C(c1cc[n+](c2c1cccc2)C)=C1/N(C)c2ccccc2S1.C(Cl)Cl.[I-]
• 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: 13.461 ± 0.003 Å
• b: 12.271 ± 0.003 Å
• c: 17.054 ± 0.004 Å
• α: 90°
• β: 100.338 ± 0.004°
• γ: 90°
• Cell volume: 2771.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2012
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No