Information card for entry 2211894

Structure parameters

• Chemical name: 1-(4-Chlorobenzyl)-3-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium dichloride monohydrate
• Formula: C20 H26 Cl3 N3 O
• Calculated formula: C20 H26 Cl3 N3 O
• SMILES: Clc1ccc(Cn2c[n+](c3ccccc23)CC[NH+]2CCCC2)cc1.O.[Cl-].[Cl-]
• Title of publication: 1-(4-Chlorobenzyl)-3-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium dichloride monohydrate
• Authors of publication: Mehmet Akkurt; Şerife Pınar; Ülkü Yılmaz; Hasan Küçükbay; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o379 - o381
• a: 15.3427 ± 0.0008 Å
• b: 6.8703 ± 0.0002 Å
• c: 21.7329 ± 0.0011 Å
• α: 90°
• β: 111.355 ± 0.004°
• γ: 90°
• Cell volume: 2133.56 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0585
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes