Information card for entry 2216117

Structure parameters

• Chemical name: 3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide dihydrate
• Formula: C20 H28 Br2 N4 O2
• Calculated formula: C20 H28 Br2 N4 O2
• SMILES: C(n1c2ccccc2[n+](c1)CC)Cn1c2ccccc2[n+](c1)CC.O.[Br-].O.[Br-]
• Title of publication: 3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide dihydrate
• Authors of publication: Xiu-Mei Wu; Qing-Xiang Liu; Xiu-Guang Wang; Hai-Bin Song; Zhan-Ying Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4263 - o4263
• a: 12.807 ± 0.003 Å
• b: 11.362 ± 0.002 Å
• c: 15.297 ± 0.003 Å
• α: 90°
• β: 97.912 ± 0.004°
• γ: 90°
• Cell volume: 2204.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes