Information card for entry 2211519

Structure parameters

• Common name: 1,3-bis(2-benzimidazolyl)propane chloride dihydrate
• Chemical name: 2,2'-(Propane-1,3-diyl)bis(benzimidazolium) dichloride dihydrate
• Formula: C17 H22 Cl2 N4 O2
• Calculated formula: C17 H22 Cl2 N4 O2
• SMILES: c12ccccc1[nH+]c(CCCc1[nH]c3ccccc3[nH+]1)[nH]2.[Cl-].[Cl-].O.O
• Title of publication: 2,2'-(Propane-1,3-diyl)bis(benzimidazolium) dichloride dihydrate
• Authors of publication: Hu, Bo; Deng, Xiao-Tao; Wang, Cheng-Gang; Wang, Xiao-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3477 - m3478
• a: 9.642 ± 0.0008 Å
• b: 13.6336 ± 0.0011 Å
• c: 16.9921 ± 0.001 Å
• α: 90°
• β: 123.729 ± 0.003°
• γ: 90°
• Cell volume: 1857.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0745
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes