Information card for entry 1557564

Structure parameters

• Common name: (3-(N,N-Dimethylamino)-1-pheny1-2-propenylidene)propanedinitrile
• Formula: C14 H13 N3
• Calculated formula: C14 N3
• SMILES: N#CC(=C(c1ccccc1)/C=C/N(C)C)C#N
• Title of publication: Reaction between 2-Phenyl-1,1-dicyanoallyl Anion and N-Methyl-2,2-dimethylpropionitrilium and N1,N2,N2-Trimethyl-2,2-dimethylpropionylamidinium Trifluoromethanesulfonates
• Authors of publication: Kolsaker, Per; Karlsen, Hege; Romming, Christian
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 623 - 632
• a: 7.641 ± 0.002 Å
• b: 11.088 ± 0.002 Å
• c: 14.632 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.7 ± 0.5 ų
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 2.6
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No