Information card for entry 2219639

Structure parameters

• Chemical name: 1,3-Bis(3-phenylpropyl)benzimidazolium bromide monohydrate
• Formula: C25 H29 Br N2 O
• Calculated formula: C25 H29 Br N2 O
• SMILES: n1(c2ccccc2[n+](c1)CCCc1ccccc1)CCCc1ccccc1.O.[Br-]
• Title of publication: 1,3-Bis(3-phenylpropyl)benzimidazolium bromide monohydrate
• Authors of publication: Akkurt, Mehmet; Karaca, Selvi; Yılmaz, Ülkü; Küçükbay, Hasan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2019 - o2020
• a: 14.1933 ± 0.0008 Å
• b: 11.4594 ± 0.0003 Å
• c: 18.3014 ± 0.001 Å
• α: 90°
• β: 128.916 ± 0.003°
• γ: 90°
• Cell volume: 2316 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes