Information card for entry 2204499

Structure parameters

• Chemical name: 1-Isopropyl-3-(2-morpholinioethyl)benzimidazolium diiodide
• Formula: C16 H25 I2 N3 O
• Calculated formula: C16 H25 I2 N3 O
• SMILES: O1CC[NH+](CC1)CCn1c2ccccc2[n+](c1)C(C)C.[I-].[I-]
• Title of publication: 1-Isopropyl-3-(2-morpholinioethyl)benzimidazolium diiodide
• Authors of publication: Mehmet Akkurt; Sevim Türktekin; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2135 - o2137
• a: 12.078 ± 0.005 Å
• b: 19.923 ± 0.005 Å
• c: 8.336 ± 0.005 Å
• α: 90°
• β: 92.537 ± 0.005°
• γ: 90°
• Cell volume: 2003.9 ± 1.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0247
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No