Information card for entry 2222941

Structure parameters

• Chemical name: 1,3-Difurfurylbenzimidazolium chloride monohydrate
• Formula: C17 H17 Cl N2 O3
• Calculated formula: C17 H17 Cl N2 O3
• SMILES: o1c(C[n+]2c3c(n(c2)Cc2occc2)cccc3)ccc1.O.[Cl-]
• Title of publication: 1,3-Difurfurylbenzimidazolium chloride monohydrate
• Authors of publication: Akkurt, Mehmet; Şireci, Nihat; Deniz, Selma; Küçükbay, Hasan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2037 - o2038
• a: 9.0201 ± 0.0005 Å
• b: 9.3135 ± 0.0005 Å
• c: 11.2711 ± 0.0006 Å
• α: 66.778 ± 0.004°
• β: 81.869 ± 0.004°
• γ: 73.656 ± 0.004°
• Cell volume: 834.5 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes