Information card for entry 4001891

Structure parameters

• Formula: C32 H44 N2 O2
• Calculated formula: C32 H44 N2 O2
• SMILES: CCCC[N+](=c1ccc(cc1)=C1C([O-])=C(C1=O)c1ccc(cc1)N(CCCC)CCCC)CCCC
• Title of publication: A Series of Squaraine Dyes: Effects of Side Chain and the Number of Hydroxyl Groups on Material Properties and Photovoltaic Performance
• Authors of publication: Chen, Guo; Sasabe, Hisahiro; Sasaki, Yusuke; Katagiri, Hiroshi; Wang, Xiao-Feng; Sano, Takeshi; Hong, Ziruo; Yang, Yang; Kido, Junji
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 1356
• a: 8.9784 ± 0.0002 Å
• b: 19.4936 ± 0.0004 Å
• c: 8.8957 ± 0.0002 Å
• α: 90°
• β: 116.234 ± 0.001°
• γ: 90°
• Cell volume: 1396.57 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No