Information card for entry 4115018

Structure parameters

• Common name: (5-Ethylbutylamino-3,4-diethyl-thiophen)-2-ylmethylene-4- methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C26 H37 N3 O2 S
• Calculated formula: C26 H37 N3 O2 S
• Title of publication: Dimerization of Merocyanine Dyes. Structural and Energetic Characterization of Dipolar Dye Aggregates and Implications for Nonlinear Optical Materials
• Authors of publication: Frank Würthner; Sheng Yao; Tony Debaerdemaeker; Rüdiger Wortmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9431 - 9447
• a: 8.574 ± 0.001 Å
• b: 23.833 ± 0.002 Å
• c: 12.382 ± 0.001 Å
• α: 90°
• β: 98.27 ± 0.01°
• γ: 90°
• Cell volume: 2503.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No