Information card for entry 4023819

Structure parameters

• Chemical name: 2-[trans-4-(2,4,5-tricyanophenyl)-1,1,4-trimethylpent-2-enyl]propanedinitrile
• Formula: C20 H17 N5
• Calculated formula: C20 H17 N5
• SMILES: N#CC(C#N)C(C)(C)\C=C\C(C)(C)c1cc(c(cc1C#N)C#N)C#N
• Title of publication: Photoinduced Tandem Three-Component Coupling of Propanedinitrile, 2,5-Dimethylhexa-2,4-diene, and Cyanoarenes
• Authors of publication: Maki Ohashi; Keisuke Nakatani; Hajime Maeda; Kazuhiko Mizuno
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8348 - 8351
• a: 7.923 ± 0.006 Å
• b: 8.614 ± 0.007 Å
• c: 13.87 ± 0.015 Å
• α: 98.94 ± 0.04°
• β: 100.46 ± 0.04°
• γ: 94.32 ± 0.03°
• Cell volume: 914.3 ± 1.4 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No