Information card for entry 2225758

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-phenyl-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• Formula: C22 H14 Cl N3
• Calculated formula: C22 H14 Cl N3
• SMILES: Clc1ccc(c2n3c(cc4c(c3nn2)cccc4)c2ccccc2)cc1
• Title of publication: 3-(4-Chlorophenyl)-5-phenyl-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
• 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: o1094
• a: 7.9841 ± 0.0003 Å
• b: 9.0679 ± 0.0004 Å
• c: 23.9881 ± 0.0011 Å
• α: 90°
• β: 93.078 ± 0.004°
• γ: 90°
• Cell volume: 1734.21 ± 0.13 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes