Information card for entry 2311637

Structure parameters

• Common name: '2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine'
• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: c1(ccc(cc1)C)n1cc(c2ccccn2)nn1
• Title of publication: Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.
• Authors of publication: Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 2
• Pages of publication: 379 - 389
• a: 5.7797 ± 0.0005 Å
• b: 6.7414 ± 0.0004 Å
• c: 15.0259 ± 0.0012 Å
• α: 90°
• β: 92.359 ± 0.004°
• γ: 90°
• Cell volume: 584.96 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No