Information card for entry 2209333

Structure parameters

• Chemical name: 1,3-Bis(4-methylbenzyl)benzimidazolium chloride monohydrate
• Formula: C23 H25 Cl N2 O
• Calculated formula: C23 H25 Cl N2 O
• SMILES: n1(c2ccccc2[n+](c1)Cc1ccc(cc1)C)Cc1ccc(cc1)C.O.[Cl-]
• Title of publication: 1,3-Bis(4-methylbenzyl)benzimidazolium chloride monohydrate
• Authors of publication: Şerife Pınar; Mehmet Akkurt; Hasan Küçükbay; Nihat Şireci; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2223 - o2225
• a: 9.3636 ± 0.0008 Å
• b: 9.4834 ± 0.0008 Å
• c: 12.6509 ± 0.0012 Å
• α: 75.558 ± 0.007°
• β: 82.798 ± 0.007°
• γ: 73.581 ± 0.007°
• Cell volume: 1041.7 ± 0.17 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: 0.093
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes