Information card for entry 4028553

Structure parameters

• Formula: C19 H13 N5
• Calculated formula: C19 H13 N5
• SMILES: C1(c2ccccc2)N(C(C(N=1)=Nc1ccccc1)=C(C#N)C#N)C
• Title of publication: Reactions of Tetracyanoethylene with N'-Arylbenzamidines: A Route to 2-Phenyl-3H-imidazo[4,5-b]quinoline-9-carbonitriles
• Authors of publication: Styliana I. Mirallai; Maria Manoli; Panayiotis A. Koutentis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8655 - 8668
• a: 18.0008 ± 0.0018 Å
• b: 12.1839 ± 0.0012 Å
• c: 14.6705 ± 0.0019 Å
• α: 90°
• β: 108.737 ± 0.012°
• γ: 90°
• Cell volume: 3047 ± 0.6 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No