Information card for entry 2205153

Structure parameters

• Chemical name: 3-Ethyl-1-[2-(1-ethylmorpholinium-1-yl)ethyl]benzimidazolium diiodide monohydrate
• Formula: C17 H29 I2 N3 O2
• Calculated formula: C17 H29 I2 N3 O2
• SMILES: O1CC[N+](CC[n+]2c3c(n(c2)CC)cccc3)(CC1)CC.O.[I-].[I-]
• Title of publication: 3-Ethyl-1-[2-(1-ethylmorpholinium-1-yl)ethyl]benzimidazolium diiodide monohydrate
• Authors of publication: Mehmet Akkurt; Sema Öztürk Yıldırım; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o301 - o303
• a: 7.527 ± 0.005 Å
• b: 24.889 ± 0.005 Å
• c: 11.757 ± 0.005 Å
• α: 90°
• β: 106.007 ± 0.005°
• γ: 90°
• Cell volume: 2117.2 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No