Information card for entry 2017788

Structure parameters

• Chemical name: 5-cyano-2-(2-pyridyl)-1-(2-pyridylmethyl)-1<i>H</i>-imidazole-4-carboxamide
• Formula: C16 H12 N6 O
• Calculated formula: C16 H12 N6 O
• SMILES: O=C(N)c1nc(n(c1C#N)Cc1ncccc1)c1ncccc1
• Title of publication: Green chemistry synthesis: 2-amino-3-[(<i>E</i>)-(2-pyridyl)methylideneamino]but-2-enedinitrile monohydrate and 5-cyano-2-(2-pyridyl)-1-(2-pyridylmethyl)-1<i>H</i>-imidazole-4-carboxamide
• Authors of publication: Altaf, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o441 - o445
• a: 10.573 ± 0.0011 Å
• b: 7.0457 ± 0.0005 Å
• c: 21.261 ± 0.002 Å
• α: 90°
• β: 114.503 ± 0.008°
• γ: 90°
• Cell volume: 1441.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes