Information card for entry 2220527

Structure parameters

• Chemical name: 1-(4-<i>tert</i>-Butylbenzyl)-3-(3,4,5-trimethoxybenzyl)benzimidazolium bromide monohydrate
• Formula: C28 H35 Br N2 O4
• Calculated formula: C28 H35 Br N2 O4
• SMILES: [Br-].n1(c[n+](c2ccccc12)Cc1ccc(cc1)C(C)(C)C)Cc1cc(c(c(c1)OC)OC)OC.O
• Title of publication: 1-(4-<i>tert</i>-Butylbenzyl)-3-(3,4,5-trimethoxybenzyl)benzimidazolium bromide monohydrate
• Authors of publication: Arslan, Hakan; VanDerveer, Don; Demir, Serpil; Özdemir, İsmail; Çetinkaya, Bekir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o208 - o209
• a: 10.389 ± 0.002 Å
• b: 10.436 ± 0.002 Å
• c: 14.038 ± 0.003 Å
• α: 109.79 ± 0.03°
• β: 90.7 ± 0.03°
• γ: 103.57 ± 0.03°
• Cell volume: 1385.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes