Information card for entry 1554226

Structure parameters

• Chemical name: 2-(2,6-dihydroxy-4-(indolin-1-yl)phenyl)-4-(diphenylamino)cyclobuta-1,3-diene-1,3-bis(olate)
• Formula: C30.5 H23 Cl N2 O4
• Calculated formula: C30.5 H22 Cl N2 O4
• Title of publication: Effects of different types of unsymmetrical squaraines on the material properties and Coulomb interactions in organic photovoltaic devices
• Authors of publication: Yang, Lin; Yang, Daobin; Chen, Yao; Wu, Jianglin; Lu, Zhiyun; Sasabe, Hisahiro; Kido, Junji; Sano, Takeshi; Huang, Yan
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2116
• a: 11.8232 ± 0.0008 Å
• b: 14.4169 ± 0.0009 Å
• c: 14.7764 ± 0.0009 Å
• α: 90°
• β: 104.264 ± 0.007°
• γ: 90°
• Cell volume: 2441 ± 0.3 ų
• Cell temperature: 175 ± 70 K
• Ambient diffraction temperature: 175 ± 70 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No