Information card for entry 2225962

Structure parameters

• Formula: C23 H14 N4
• Calculated formula: C23 H14 N4
• SMILES: n12c(nnc2c2ccc(cc2)C#N)c2ccccc2cc1c1ccccc1
• Title of publication: 4-(5-Phenyl-1,2,4-triazolo[3,4-<i>a</i>]isoquinolin-3-yl)benzonitrile
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1081
• a: 7.1614 ± 0.0003 Å
• b: 18.0957 ± 0.0007 Å
• c: 26.4021 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3421.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes