Information card for entry 7054038

Structure parameters

• Formula: C67.7 H53.4 B Cl5.4 F2 I N4 S2
• Calculated formula: C65 H48 B F2 I N4 S2
• SMILES: Ic1ccc(C2=c3[n](c(cc3C)/C=C/c3sc(cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)[B](F)(F)n3c(cc(c23)C)/C=C/c2sc(cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• Title of publication: Photovoltaic performance of novel push‒pull‒push thienyl‒Bodipy dyes in solution-processed BHJ-solar cells
• Authors of publication: Sutter, Alexandra; Retailleau, Pascal; Huang, Wei-Ching; Lin, Hao-Wu; Ziessel, Raymond
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1701
• a: 12.6116 ± 0.0005 Å
• b: 13.0839 ± 0.0006 Å
• c: 20.257 ± 0.0014 Å
• α: 80.833 ± 0.006°
• β: 77.449 ± 0.006°
• γ: 80.043 ± 0.006°
• Cell volume: 3187.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No