Information card for entry 7117827

Structure parameters

• Formula: C44 H48 B2 F4 N4 S4
• Calculated formula: C44 H48 B2 F4 N4 S4
• SMILES: s1c(/C=C/c2n3c(C=[N]4[N](=Cc5n(c(/C=C/c6sc(c7sc(CCCCCC)cc7)cc6)cc5C)[B]4(F)F)[B]3(F)F)c(c2)C)ccc1c1sc(CCCCCC)cc1
• Title of publication: Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells
• Authors of publication: A. Mirloup; Q. Huaulme; N. Leclerc; P. Leveque; T. Heiser; P. Retailleau; R. Ziessel
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14742
• a: 8.3989 ± 0.0002 Å
• b: 14.2716 ± 0.0004 Å
• c: 18.5507 ± 0.0013 Å
• α: 94.761 ± 0.007°
• β: 96.451 ± 0.007°
• γ: 101.646 ± 0.007°
• Cell volume: 2151.23 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54187 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No