Information card for entry 2200131

Structure parameters

• Common name: 2,2'-(Cinnamylisoindolin-1,3-diylidene)bispropanedinitrile
• Chemical name: 2,2'-{2-[(E)-3-phenylprop-2-enyl]-2,3-dihydro-1H-isoindol-1,3-diylidene}- dimalononitrile
• Formula: C23 H13 N5
• Calculated formula: C23 H13 N5
• SMILES: N1(C\C=C\c2ccccc2)C(c2ccccc2C1=C(C#N)C#N)=C(C#N)C#N
• Title of publication: 2,2'-{2-[(<i>E</i>)-3-Phenylprop-2-enyl]-2,3-dihydro-1<i>H</i>-isoindol-1,3-diylidene}dimalononitrile, a π-deficient system for π···π (1:1) stacking investigations
• Authors of publication: Crean, Colm; Gallagher, John F.; Pratt, Albert C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o236 - o238
• a: 14.3872 ± 0.0018 Å
• b: 8.2696 ± 0.001 Å
• c: 16.1442 ± 0.0015 Å
• α: 90°
• β: 108.327 ± 0.007°
• γ: 90°
• Cell volume: 1823.4 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes