Information card for entry 4115017

Structure parameters

• Chemical name: 1-Isopropyl-4-propyl-2,6-dioxo-5-[2-(1-propyl-2,6-diisopropyl-1-hydro -pyridin-4-ylidene)-ethylidene]-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
• Formula: C28 H39 N3 O2
• Calculated formula: C28 H39 N3 O2
• SMILES: [n+]1(CCC)c(cc(cc1C(C)C)/C=C/c1c(c(c([O-])n(c1=O)C(C)C)C#N)CCC)C(C)C
• 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: 9.66 ± 0.002 Å
• b: 11.339 ± 0.002 Å
• c: 13.084 ± 0.002 Å
• α: 71.003 ± 0.019°
• β: 78.85 ± 0.02°
• γ: 78.94 ± 0.02°
• Cell volume: 1316.6 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No