Information card for entry 4034256

Structure parameters

• Formula: C19 H16 Cl I N2 S
• Calculated formula: C19 H16 Cl I N2 S
• SMILES: [I-].Cl/C(=C1\Sc2ccccc2N1C)c1[n+](c2c(cc1)cccc2)C
• Title of publication: Meso-Substituent-Directed Aggregation Behavior and Water Solubility: Direct Functionalization of Methine Chain in Thiazole Orange and Biological Applications in Aqueous Buffer.
• Authors of publication: Wang, Lanying; Lin, Wenxia; Sun, Wei; Yan, Mengqi; Zhao, Junlong; Guan, Li; Deng, Wenting; Zhang, Yongqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3960 - 3967
• a: 11.0629 ± 0.0016 Å
• b: 16.601 ± 0.003 Å
• c: 19.901 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3654.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1366
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No