Information card for entry 4001889

Structure parameters

• Formula: C32 H44 N2 O6
• Calculated formula: C32 H44 N2 O6
• SMILES: CCCC[N+](=c1cc(O)c(c(c1)O)=C1C([O-])=C(C1=O)c1c(O)cc(cc1O)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: 5.226 ± 0.001 Å
• b: 10.949 ± 0.002 Å
• c: 13.701 ± 0.002 Å
• α: 77.27 ± 0.03°
• β: 79.54 ± 0.01°
• γ: 76.57 ± 0.02°
• Cell volume: 736.7 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No