Information card for entry 2205937

Structure parameters

• Chemical name: 1H-Imidazole-4-carbonitrile
• Formula: C4 H3 N3
• Calculated formula: C4 H3 N3
• SMILES: N#Cc1nc[nH]c1
• Title of publication: 1<i>H</i>-Imidazole-4-carbonitrile
• Authors of publication: Less, Gregory B.; Rasmussen, Paul G.; Kampf, Jeff W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1704 - o1706
• a: 5.723 ± 0.0013 Å
• b: 3.6965 ± 0.0009 Å
• c: 10.244 ± 0.002 Å
• α: 90°
• β: 97.689 ± 0.007°
• γ: 90°
• Cell volume: 214.76 ± 0.08 ų
• Cell temperature: 158 K
• Ambient diffraction temperature: 158 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes