Information card for entry 2214624

Structure parameters

• Chemical name: (E)-4-[2-(2-Phenylindolizin-3-yl)-1-(1,2,4-triazol-1-yl)vinyl]benzonitrile
• Formula: C25 H17 N5
• Calculated formula: C25 H17 N5
• SMILES: n12c(c(cc1cccc2)c1ccccc1)/C=C(/n1ncnc1)c1ccc(cc1)C#N
• Title of publication: (<i>E</i>)-4-[2-(2-Phenylindolizin-3-yl)-1-(1,2,4-triazol-1-yl)vinyl]benzonitrile
• Authors of publication: Tang, Li-Juan; Liu, Wei-Wei; Qian, Bao-Hua; Wang, Ling; Wang, Da-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3608 - o3608
• a: 9.947 ± 0.005 Å
• b: 9.996 ± 0.005 Å
• c: 10.833 ± 0.005 Å
• α: 83.381 ± 0.005°
• β: 74.695 ± 0.006°
• γ: 76.924 ± 0.006°
• Cell volume: 1010.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes