Information card for entry 4129470

Structure parameters

• Formula: C25 H19 N3 O S
• Calculated formula: C25 H19 N3 O S
• SMILES: c12ccccc1N(/C(=C/C=C1/C(c3c(C1=O)cccc3)=C(C#N)C#N)S2)CCCC
• Title of publication: Influence of Solid-State Packing of Dipolar Merocyanine Dyes on Transistor and Solar Cell Performances.
• Authors of publication: Arjona-Esteban, Alhama; Krumrain, Julian; Liess, Andreas; Stolte, Matthias; Huang, Lizhen; Schmidt, David; Stepanenko, Vladimir; Gsänger, Marcel; Hertel, Dirk; Meerholz, Klaus; Würthner, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13524 - 13534
• a: 18.0569 ± 0.0008 Å
• b: 4.7287 ± 0.0002 Å
• c: 24.2655 ± 0.0011 Å
• α: 90°
• β: 97.157 ± 0.002°
• γ: 90°
• Cell volume: 2055.78 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No