Information card for entry 2221856

Structure parameters

• Chemical name: 2-[1-(1-Naphthyl)-1<i>H</i>-1,2,3-triazol-4-yl]pyridine
• Formula: C17 H12 N4
• Calculated formula: C17 H12 N4
• SMILES: n1(nnc(c1)c1ncccc1)c1c2ccccc2ccc1
• Title of publication: 2-[1-(1-Naphthyl)-1<i>H</i>-1,2,3-triazol-4-yl]pyridine
• Authors of publication: Happ, Bobby; Hoogenboom, Richard; Winter, Andreas; Hager, Martin D.; Baumann, Stefan O.; Kickelbick, Guido; Schubert, Ulrich S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1146
• a: 11.6378 ± 0.0004 Å
• b: 9.3228 ± 0.0004 Å
• c: 25.0592 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718.85 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes