Information card for entry 2208840

Structure parameters

• Chemical name: 1-(1H-Benzimidazol-2-yl)ethanone
• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• SMILES: O=C(c1[nH]c2ccccc2n1)C
• Title of publication: 1-(1<i>H</i>-Benzimidazol-2-yl)ethanone
• Authors of publication: Xiao-Yan Yang; Ying Li; Yan Li; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1936 - o1937
• a: 5.727 ± 0.0016 Å
• b: 7.102 ± 0.002 Å
• c: 10.322 ± 0.003 Å
• α: 95.493 ± 0.004°
• β: 94.159 ± 0.004°
• γ: 108.96 ± 0.004°
• Cell volume: 392.83 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes