Information card for entry 2206303

Structure parameters

• Chemical name: 1-Benzyl-3-[2-(1-piperidinio)ethyl]benzimidazolium dichloride monohydrate
• Formula: C21 H29 Cl2 N3 O
• Calculated formula: C21 H29 Cl2 N3 O
• SMILES: n1(c2ccccc2[n+](c1)CC[NH+]1CCCCC1)Cc1ccccc1.O.[Cl-].[Cl-]
• Title of publication: 1-Benzyl-3-[2-(1-piperidinio)ethyl]benzimidazolium dichloride monohydrate
• Authors of publication: Selvi Karaca; Mehmet Akkurt; Ülkü Yılmaz; Hasan Küçükbay; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2128 - o2130
• a: 17.1422 ± 0.0012 Å
• b: 6.9643 ± 0.0003 Å
• c: 18.2627 ± 0.0013 Å
• α: 90°
• β: 106.961 ± 0.005°
• γ: 90°
• Cell volume: 2085.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No