Information card for entry 4129471

Structure parameters

• Formula: C25 H19 N3 O2
• Calculated formula: C25 H19 N3 O2
• SMILES: C1(/C(=C(C#N)C#N)c2ccccc2C1=O)=C\C=C1\N(c2ccccc2O1)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: 16.4756 ± 0.0018 Å
• b: 18.589 ± 0.002 Å
• c: 13.4659 ± 0.0015 Å
• α: 90°
• β: 99.895 ± 0.001°
• γ: 90°
• Cell volume: 4062.8 ± 0.8 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No