Information card for entry 2234457

Structure parameters

• Chemical name: 2-(Piperidin-1-yl)-6-(1<i>H</i>-pyrrol-1-yl)pyridine-3,5-dicarbonitrile
• Formula: C16 H15 N5
• Calculated formula: C16 H15 N5
• SMILES: n1c(n2cccc2)c(cc(c1N1CCCCC1)C#N)C#N
• Title of publication: 2-(Piperidin-1-yl)-6-(1<i>H</i>-pyrrol-1-yl)pyridine-3,5-dicarbonitrile
• Authors of publication: Horton, Peter N.; Mohamed, Shaaban K.; Soliman, Ahmed M.; Abdel-Raheem, Eman M. M.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o938
• a: 11.9372 ± 0.0016 Å
• b: 6.6919 ± 0.0008 Å
• c: 17.158 ± 0.002 Å
• α: 90°
• β: 92.28 ± 0.007°
• γ: 90°
• Cell volume: 1369.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1665
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes