Information card for entry 2311639

Structure parameters

• Common name: '4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)benzonitrile'
• Formula: C14 H9 N5
• Calculated formula: C14 H9 N5
• 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: 16.0427 ± 0.0019 Å
• b: 5.8677 ± 0.0006 Å
• c: 24.487 ± 0.003 Å
• α: 90°
• β: 92.354 ± 0.008°
• γ: 90°
• Cell volume: 2303.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No