Information card for entry 2311636

Structure parameters

• Common name: '2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)pyridine'
• Formula: C13 H9 Cl N4
• Calculated formula: C13 H9 Cl N4
• SMILES: Clc1ccc(n2nnc(c3ncccc3)c2)cc1
• 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: 16 ± 0.0011 Å
• b: 5.9258 ± 0.0002 Å
• c: 24.3829 ± 0.0017 Å
• α: 90°
• β: 93.109 ± 0.008°
• γ: 90°
• Cell volume: 2308.4 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No