Information card for entry 2311640

Structure parameters

• Common name: '2-(1-(4-Methoxy-phenyl)-1H-1,2,3-triazol-4-yl)pyridine'
• Formula: C14 H12 N4 O
• Calculated formula: C14 H12 N4 O
• SMILES: O(c1ccc(n2nnc(c3ncccc3)c2)cc1)C
• 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: 3.7837 ± 0.0004 Å
• b: 10.8502 ± 0.0016 Å
• c: 15.22 ± 0.0017 Å
• α: 109.226 ± 0.011°
• β: 97.056 ± 0.006°
• γ: 91.514 ± 0.009°
• Cell volume: 584.03 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No