Information card for entry 4034254

Structure parameters

• Formula: C20 H19 I N2 S2
• Calculated formula: C20 H19 I N2 S2
• SMILES: [I-].S(/C(=C1\Sc2c(N1C)cccc2)c1[n+](c2ccccc2cc1)C)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: 9.4387 ± 0.001 Å
• b: 10.7305 ± 0.0012 Å
• c: 10.9753 ± 0.0012 Å
• α: 80.125 ± 0.002°
• β: 73.234 ± 0.002°
• γ: 68.058 ± 0.002°
• Cell volume: 984.7 ± 0.19 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: 0.0345
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No