Information card for entry 2219996

Structure parameters

• Chemical name: (<i>E</i>)-1,1'-Bis[(<i>E</i>)-but-2-enyl]-3,3'-(propane-1,3-\ diyl)bis(1<i>H</i>-benzimidazol-3-ium) dibromide monohydrate
• Formula: C25 H32 Br2 N4 O
• Calculated formula: C25 H32 Br2 N4 O
• SMILES: n1(C/C=C/C)c2ccccc2[n+](c1)CCCn1c2ccccc2[n+](c1)C/C=C/C.O.[Br-].[Br-]
• Title of publication: (<i>E</i>)-1,1'-Bis[(<i>E</i>)-but-2-enyl]-3,3'-(propane-1,3-diyl)bis(1<i>H</i>-benzimidazol-3-ium) dibromide monohydrate
• Authors of publication: Akkurt, Mehmet; Yıldırım, Sema Öztürk; Şireci, Nihat; Küçükbay, Hasan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2136 - o2137
• a: 8.7989 ± 0.0009 Å
• b: 11.1878 ± 0.0013 Å
• c: 14.8813 ± 0.0014 Å
• α: 106.381 ± 0.008°
• β: 96.49 ± 0.008°
• γ: 106.227 ± 0.008°
• Cell volume: 1319.9 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0904
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes