Information card for entry 2311634

Structure parameters

• Common name: '2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine'
• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: c1c(c2ccccn2)nnn1c1ccccc1
• 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: 22.6348 ± 0.0005 Å
• b: 5.825 ± 0.0001 Å
• c: 17.8421 ± 0.0004 Å
• α: 90°
• β: 113.007 ± 0.001°
• γ: 90°
• Cell volume: 2165.32 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No