Information card for entry 7237115

Structure parameters

• Chemical name: 4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-oxocyclobut-1-enolate
• Formula: C30 H36 N2 O3 S
• Calculated formula: C30 H36 N2 O3 S
• Title of publication: Central dicyanomethylene-substituted unsymmetrical squaraines and their application in organic solar cells
• Authors of publication: Wu, Jianglin; Yang, Daobin; Wang, Qingfen; Yang, Lin; Sasabe, Hisahiro; Sano, Takeshi; Kido, Junji; Lu, Zhiyun; Huang, Yan
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 5797
• a: 9.3736 ± 0.0009 Å
• b: 9.8299 ± 0.0012 Å
• c: 16.506 ± 0.002 Å
• α: 86.875 ± 0.01°
• β: 85.566 ± 0.009°
• γ: 66.162 ± 0.011°
• Cell volume: 1386.5 ± 0.3 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 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: 0.1962
• Residual factor for significantly intense reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No