Information card for entry 2236791

Structure parameters

• Common name: 1-(2-cyanoethyl)-4,5-dicyanoimidazole
• Chemical name: 1-(2-Cyanoethyl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
• Formula: C8 H5 N5
• Calculated formula: C8 H5 N5
• SMILES: n1(c(c(nc1)C#N)C#N)CCC#N
• Title of publication: 1-(2-Cyanoethyl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
• Authors of publication: Yu, Hong; Lei, Ke-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2765
• a: 6.4831 ± 0.0006 Å
• b: 6.7538 ± 0.0006 Å
• c: 10.404 ± 0.0011 Å
• α: 77.865 ± 0.009°
• β: 84.297 ± 0.008°
• γ: 74.499 ± 0.008°
• Cell volume: 428.71 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes