Information card for entry 4036914

Structure parameters

• Formula: C27 H25 Cl2 I N2 S
• Calculated formula: C27 H25 Cl2 I N2 S
• SMILES: [I-].ClCCl.S1c2ccccc2N(/C1=C(\c1[n+](c2c(cc1)cccc2)C)Cc1ccccc1)C
• 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: 10.1489 ± 0.0016 Å
• b: 10.1904 ± 0.0016 Å
• c: 14.839 ± 0.002 Å
• α: 88.909 ± 0.003°
• β: 73.752 ± 0.003°
• γ: 66.213 ± 0.002°
• Cell volume: 1340.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2751
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No