Information card for entry 4000822

Structure parameters

• Formula: C40 H28 N2 O6
• Calculated formula: C40 H28 N2 O6
• SMILES: [O-]C1=C(C(C1=c1c(O)cc(cc1O)=[N+](c1ccccc1)c1ccccc1)=O)c1c(O)cc(cc1O)N(c1ccccc1)c1ccccc1
• 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: 11.1895 ± 0.0009 Å
• b: 11.7874 ± 0.0011 Å
• c: 11.9792 ± 0.0009 Å
• α: 96.371 ± 0.008°
• β: 91.176 ± 0.007°
• γ: 92.485 ± 0.007°
• Cell volume: 1568.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1154
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4000821
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No