Information card for entry 4002041

Structure parameters

• Chemical name: (Z)-1-Benzyl-5-[(E)-3-(5-dibutylamino-thiophene-2-yl)-allylidene]- 4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C29 H33 N3 O2 S
• Calculated formula: C29 H33 N3 O2 S
• SMILES: c1(ccc(/C=C/C=C\2C(=C(C(=O)N(C2=O)Cc2ccccc2)C#N)C)s1)N(CCCC)CCCC
• 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: 8.4959 ± 0.0004 Å
• b: 10.8732 ± 0.0005 Å
• c: 14.5478 ± 0.0006 Å
• α: 98.914 ± 0.002°
• β: 103.321 ± 0.002°
• γ: 93.11 ± 0.002°
• Cell volume: 1286.27 ± 0.1 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: 0.0366
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No