Information card for entry 4028551

Structure parameters

• Formula: C18 H11 N5
• Calculated formula: C18 H11 N5
• SMILES: C1(c2ccccc2)N(c2ccccc2)C(C(=C(C#N)C#N)N=1)=N
• 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: 6.7212 ± 0.0005 Å
• b: 16.922 ± 0.002 Å
• c: 25.652 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2917.6 ± 0.5 ų
• Cell temperature: 100.3 ± 0.4 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No