Information card for entry 2019720

Structure parameters

• Chemical name: 2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1<i>H</i>-benzimidazol-3-ium bromide
• Formula: C18 H17 Br N2 O2
• Calculated formula: C18 H17 Br N2 O2
• Title of publication: Structure determination of three furan-substituted benzimidazoles and calculation of π‒π and C—H···π interaction energies
• Authors of publication: Geiger, David K.; Geiger, H. Cristina; Deck, Jared M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 9.1903 ± 0.001 Å
• b: 9.619 ± 0.001 Å
• c: 9.7443 ± 0.0011 Å
• α: 93.132 ± 0.003°
• β: 101.859 ± 0.003°
• γ: 101.684 ± 0.003°
• Cell volume: 821.38 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes