Information card for entry 4034255

Structure parameters

• Formula: C19 H18 Br I N2 O S
• Calculated formula: C19 H18 Br I N2 O S
• SMILES: Br/C(=C1\Sc2c(N1C)cccc2)c1[n+](c2c(cc1)cccc2)C.[I-].O
• 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: 9.8694 ± 0.0014 Å
• b: 10.3956 ± 0.0015 Å
• c: 11.1604 ± 0.0015 Å
• α: 64.256 ± 0.002°
• β: 80.181 ± 0.002°
• γ: 63.66 ± 0.002°
• Cell volume: 924 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2953
• 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