Information card for entry 7150617

Structure parameters

• Common name: 2-(1-(4-(dimethylamino)phenyl)-3-(4- methoxyphenyl)allylidene)propanedinitrile
• Chemical name: 2-(1-(4-(dimethylamino)phenyl)-3-(4-methoxyphenyl)allylidene)propanedinitrile
• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: O(c1ccc(/C=C/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C
• Title of publication: New donor‒acceptor chromophores by formal [2+2] cycloaddition of donor-substituted alkynes to dicyanovinyl derivatives
• Authors of publication: Jarowski, Peter D.; Wu, Yi-Lin; Boudon, Corinne; Gisselbrecht, Jean-Paul; Gross, Maurice; Schweizer, W. Bernd; Diederich, François
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1312 - 1322
• a: 7.8176 ± 0.0002 Å
• b: 15.0473 ± 0.0004 Å
• c: 16.0532 ± 0.0005 Å
• α: 104.702 ± 0.002°
• β: 90.581 ± 0.002°
• γ: 104.638 ± 0.002°
• Cell volume: 1761.71 ± 0.09 ų
• Cell temperature: 203 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: 0.0624
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No