Information card for entry 2019719

Structure parameters

• Chemical name: 2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Formula: C16 H15 Cl N2 O3
• Calculated formula: C16 H15 Cl N2 O3
• 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: 4.87 ± 0.0007 Å
• b: 18.694 ± 0.003 Å
• c: 17.196 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.005°
• γ: 90°
• Cell volume: 1550.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes