Information card for entry 2212194

Structure parameters

• Chemical name: 1-(1H-Imidazol-1-yl)ethanone
• Formula: C5 H6 N2 O
• Calculated formula: C5 H6 N2 O
• SMILES: O=C(n1cncc1)C
• Title of publication: 1-(1<i>H</i>-Imidazol-1-yl)ethanone
• Authors of publication: Castillejo Merchán, Alejandro; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o638 - o639
• a: 7.5263 ± 0.0008 Å
• b: 7.5835 ± 0.001 Å
• c: 9.0853 ± 0.001 Å
• α: 90°
• β: 100.361 ± 0.008°
• γ: 90°
• Cell volume: 510.09 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes