Information card for entry 4002040

Structure parameters

• Chemical name: 2-{(Z)-2-[(E)-3-(5-Dibutylamino-thiophene-2-yl)-allylidene]- 3-oxo-indan-1-ylidene}-malononitrile
• Formula: C27 H27 N3 O S
• Calculated formula: C27 H27 N3 O S
• SMILES: c1(ccc(/C=C/C=C2/C(=C(C#N)C#N)c3ccccc3C2=O)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: 9.8153 ± 0.0003 Å
• b: 10.5285 ± 0.0004 Å
• c: 13.4153 ± 0.0005 Å
• α: 70.642 ± 0.001°
• β: 69.211 ± 0.001°
• γ: 65.595 ± 0.001°
• Cell volume: 1152.13 ± 0.07 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: 0.0336
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No