Information card for entry 2225055

Structure parameters

• Chemical name: 5-Phenyl-3-(2-thienyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Formula: C20 H13 N3 S
• Calculated formula: C20.003 H13 N3 S1.001
• SMILES: c1ccc(cc1)c1cc2ccccc2c2n1c(nn2)c1cccs1
• Title of publication: 5-Phenyl-3-(2-thienyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o488
• a: 19.7715 ± 0.0017 Å
• b: 8.7735 ± 0.0007 Å
• c: 9.3027 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes