Information card for entry 2204701

Structure parameters

• Common name: 3-(4-pyridyl)-4-phenyl-4H-1,2,4-triazole
• Chemical name: 3-(4-pyridyl)-4-phenyl-4H-1,2,4-triazole
• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: n1nc(n(c1)c1ccccc1)c1ccncc1
• Title of publication: C—H···N contacts in 4-phenyl-3-(4-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Mazur, Liliana; Koziol, Anna E.; Modzelewska-Banachiewicz, Bozena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2287 - o2289
• a: 9.165 ± 0.002 Å
• b: 12.03 ± 0.004 Å
• c: 9.812 ± 0.004 Å
• α: 90°
• β: 98.69 ± 0.03°
• γ: 90°
• Cell volume: 1069.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2608
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No