Information card for entry 4000820

Structure parameters

• Formula: C32 H44 N2 O6
• Calculated formula: C32 H44 N2 O6
• SMILES: CC(C[N+](=c1cc(O)c(c(c1)O)=C1C([O-])=C(C1=O)c1c(O)cc(cc1O)N(CC(C)C)CC(C)C)CC(C)C)C
• Title of publication: N,N-Diarylanilinosquaraines and Their Application to Organic Photovoltaics
• Authors of publication: Wang, Siyi; Hall, Lincoln; Diev, Vyacheslav V.; Haiges, Ralf; Wei, Guodan; Xiao, Xin; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 21
• Pages of publication: 4789
• a: 6.2034 ± 0.0016 Å
• b: 16.478 ± 0.004 Å
• c: 14.518 ± 0.004 Å
• α: 90°
• β: 92.406 ± 0.004°
• γ: 90°
• Cell volume: 1482.7 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No