Information card for entry 2203920

Structure parameters

• Chemical name: 3-(4-Pyridyl)-5-(2-pyridyl)pyrazole
• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: n1c(c2[nH]nc(c2)c2ccncc2)cccc1
• Title of publication: 3-(4-Pyridyl)-5-(2-pyridyl)-1<i>H</i>-pyrazole
• Authors of publication: Churakov, Andrei V.; Kuz'mina, Lyudmila G.; Nuriev, Vyatcheslav N.; Vatsadze, Sergey Z.; Zyk, Nikolay V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1231 - o1233
• a: 13.708 ± 0.003 Å
• b: 5.545 ± 0.009 Å
• c: 15.018 ± 0.006 Å
• α: 90°
• β: 109.94 ± 0.02°
• γ: 90°
• Cell volume: 1073.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1388
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes