Information card for entry 4028956

Structure parameters

• Formula: C29 H29 N3 O
• Calculated formula: C29 H29 N3 O
• SMILES: C(/C=C/C=C(C#N)/C(=C(C#N)C#N)c1ccccc1)=C1C=C(OC(=C1)C(C)(C)C)C(C)(C)C
• Title of publication: 4H-Pyran-4-ylidenes: Strong Proaromatic Donors for Organic Nonlinear Optical Chromophores
• Authors of publication: Andreu, Raquel; Carrasquer, Laura; Franco, Santiago; Garín, Javier; Orduna, Jesús; Martínez de Baroja, Natalia; Alicante, Raquel; Villacampa, Belén; Allain, Magali
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 17
• Pages of publication: 6647 - 6657
• a: 20.485 ± 0.003 Å
• b: 9.563 ± 0.001 Å
• c: 7.049 ± 0.001 Å
• α: 78.92 ± 0.01°
• β: 81.79 ± 0.01°
• γ: 76.67 ± 0.02°
• Cell volume: 1311.6 ± 0.3 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No