Information card for entry 4102157

Structure parameters

• Formula: C50 H48 N6 O2
• Calculated formula: C50 H48 N6 O2
• SMILES: C1(=O)C(=c2ccc(/C=N/N(c3ccccc3)c3ccccc3)[n+]2CCCCC=C)C([O-])=C1c1ccc(/C=N/N(c2ccccc2)c2ccccc2)n1CCCCC=C
• Title of publication: Marked Alkyl- vs Alkenyl-Substitutent Effects on Squaraine Dye Solid-State Structure, Carrier Mobility, and Bulk-Heterojunction Solar Cell Efficiency
• Authors of publication: Diego Bagnis; Luca Beverina; Hui Huang; Fabio Silvestri; Yan Yao; Henry Yan; Giorgio A. Pagani; Tobin J. Marks; Antonio Facchetti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4074 - 4075
• a: 10.0064 ± 0.0009 Å
• b: 10.014 ± 0.002 Å
• c: 11.6495 ± 0.0011 Å
• α: 100.379 ± 0.01°
• β: 114.691 ± 0.006°
• γ: 94.897 ± 0.009°
• Cell volume: 1026.3 ± 0.3 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: 0.1151
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No