Information card for entry 7237116

Structure parameters

• Chemical name: 4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-(dicyanomethylene)-cyclobut-1-enolate
• Formula: C33 H36 N4 O2 S
• Calculated formula: C33 H36 N4 O2 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: 8.9009 ± 0.0005 Å
• b: 29.0765 ± 0.0017 Å
• c: 11.744 ± 0.0006 Å
• α: 90°
• β: 105.91 ± 0.006°
• γ: 90°
• Cell volume: 2923 ± 0.3 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No