Information card for entry 4029094

Structure parameters

• Formula: C26 H22 N6
• Calculated formula: C26 H22 N6
• SMILES: N(C)(C)c1ccc(cc1)C(=C(C#N)C#N)/C=C\C(=C(C#N)C#N)c1ccc(cc1)N(C)C
• Title of publication: One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions.
• Authors of publication: Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 426 - 431
• a: 12.9058 ± 0.0013 Å
• b: 7.5529 ± 0.0007 Å
• c: 12.7458 ± 0.001 Å
• α: 90°
• β: 118.198 ± 0.003°
• γ: 90°
• Cell volume: 1094.96 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.151
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No