Information card for entry 2209921

Structure parameters

• Chemical name: 3,3'-Bis(cyclohexylmethyl)-1,1'-propylenedibenzimidazolium dibromide monohydrate
• Formula: C31 H44 Br2 N4 O
• Calculated formula: C31 H44 Br2 N4 O
• SMILES: n1(c2ccccc2[n+](CC2CCCCC2)c1)CCCn1c[n+](c2ccccc12)CC1CCCCC1.O.[Br-].[Br-]
• Title of publication: 3,3'-Bis(cyclohexylmethyl)-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: o3184 - o3186
• a: 9.2538 ± 0.0005 Å
• b: 12.5925 ± 0.0008 Å
• c: 15.461 ± 0.0009 Å
• α: 105.049 ± 0.005°
• β: 105.593 ± 0.004°
• γ: 110.034 ± 0.004°
• Cell volume: 1502.14 ± 0.18 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: 0.0634
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1097
• 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