Information card for entry 2207770

Structure parameters

• Chemical name: 3-Isopropyl-1-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium diodide
• Formula: C16 H25 I2 N3
• Calculated formula: C16 H25 I2 N3
• SMILES: n1(c2ccccc2[n+](c1)CC[NH+]1CCCC1)C(C)C.[I-].[I-]
• Title of publication: 3-Isopropyl-1-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium diodide
• Authors of publication: Mehmet Akkurt; Sevim Türktekin; Nihat Şireci; Hasan Küçükbay; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o185 - o187
• a: 11.639 ± 0.005 Å
• b: 12.945 ± 0.005 Å
• c: 13.192 ± 0.005 Å
• α: 90°
• β: 94.349 ± 0.005°
• γ: 90°
• Cell volume: 1981.9 ± 1.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No