Information card for entry 4115465

Structure parameters

• Common name: Dibutylamino-thiophen-2-ylmethylene-4-methyl-2,6-dioxo- 1,2,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C20 H25 N3 O2 S
• Calculated formula: C20 H25 N3 O2 S
• SMILES: s1c(N(CCCC)CCCC)ccc1/C=C\1C(=C(C(=O)NC1=O)C#N)C
• Title of publication: ATOP Dyes. Optimization of a Multifunctional Merocyanine Chromophore for High Refractive Index Modulation in Photorefractive Materials
• Authors of publication: Frank Würthner; Sheng Yao; Joachim Schilling; Rüdiger Wortmann; Mesfin Redi-Abshiro; Erwin Mecher; Francisco Gallego-Gomez; Klaus Meerholz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 2810 - 2824
• a: 10.9561 ± 0.0009 Å
• b: 8.4306 ± 0.0005 Å
• c: 21.382 ± 0.002 Å
• α: 90°
• β: 94.836 ± 0.011°
• γ: 90°
• Cell volume: 1967.9 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No