Information card for entry 2209866

Structure parameters

• Chemical name: 3,3'-Bis(3-methylbut-2-enyl)-1,1'-propylenedibenzimidazolium dibromide monohydrate
• Formula: C27 H36 Br2 N4 O
• Calculated formula: C27 H36 Br2 N4 O
• SMILES: n1(c2ccccc2[n+](c1)C\C=C(\C)C)CCCn1c2ccccc2[n+](c1)C\C=C(C)/C.O.[Br-].[Br-]
• Title of publication: 3,3'-Bis(3-methylbut-2-enyl)-1,1'-propylenedibenzimidazolium dibromide monohydrate
• Authors of publication: Mehmet Akkurt; Sema Öztürk Yıldırım; Hasan Küçükbay; Nihat Şireci; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3512 - o3514
• a: 8.7777 ± 0.0004 Å
• b: 12.0851 ± 0.0007 Å
• c: 14.4078 ± 0.0007 Å
• α: 106.966 ± 0.004°
• β: 96.868 ± 0.004°
• γ: 104.747 ± 0.004°
• Cell volume: 1382.3 ± 0.13 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: 0.0534
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes