Information card for entry 2017787

Structure parameters

• Chemical name: 2-amino-3-[(<i>E</i>)-(2-pyridyl)methylideneamino]but-2-enedinitrile monohydrate
• Formula: C10 H9 N5 O
• Calculated formula: C10 H9 N5 O
• 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: 25.072 ± 0.006 Å
• b: 46.996 ± 0.008 Å
• c: 3.7592 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4429.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes