Information card for entry 4002042

Structure parameters

• Chemical name: 1-Benzyl-(5-dibutylamino-thiophene-2-yl-methylene)-4-methyl-2,6-dioxo- 1,2,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C27 H31 N3 O2 S
• Calculated formula: C27 H31 N3 O2 S
• SMILES: c1ccccc1CN1C(=O)/C(=C\c2ccc(N(CCCC)CCCC)s2)C(=C(C1=O)C#N)C
• Title of publication: NIR-Absorbing Merocyanine Dyes for BHJ Solar Cells
• Authors of publication: Zitzler-Kunkel, André; Lenze, Martin R.; Kronenberg, Nils M.; Krause, Ana-Maria; Stolte, Matthias; Meerholz, Klaus; Würthner, Frank
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 4856
• a: 8.1665 ± 0.0012 Å
• b: 11.646 ± 0.0016 Å
• c: 13.6587 ± 0.0019 Å
• α: 107.664 ± 0.005°
• β: 102.114 ± 0.006°
• γ: 96.172 ± 0.006°
• Cell volume: 1189.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No