Information card for entry 2208611

Structure parameters

• Chemical name: 2,2'-(Butane-1,4-diyl)dibenzimidazolium dichloride dihydrate
• Formula: C18 H24 Cl2 N4 O2
• Calculated formula: C18 H24 Cl2 N4 O2
• SMILES: c1([nH]c2c(cccc2)[nH+]1)CCCCc1[nH]c2c(cccc2)[nH+]1.[Cl-].[Cl-].O.O
• Title of publication: 2,2'-(Butane-1,4-diyl)dibenzimidazolium dichloride dihydrate
• Authors of publication: Liliana Dobrzańska; Gareth O. Lloyd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1205 - o1207
• a: 6.9671 ± 0.0005 Å
• b: 8.6567 ± 0.0007 Å
• c: 8.8036 ± 0.0007 Å
• α: 69.342 ± 0.001°
• β: 79.171 ± 0.001°
• γ: 69.886 ± 0.001°
• Cell volume: 465.18 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No