Information card for entry 4028554

Structure parameters

• Formula: C18 H11 N5
• Calculated formula: C18 H11 N5
• SMILES: c1(c(c(nc(c2ccccc2)n1)Nc1ccccc1)C#N)C#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: 8.5353 ± 0.0006 Å
• b: 14.8828 ± 0.001 Å
• c: 11.7854 ± 0.0008 Å
• α: 90°
• β: 104.911 ± 0.007°
• γ: 90°
• Cell volume: 1446.68 ± 0.18 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No