Information card for entry 2220566

Structure parameters

• Chemical name: 1,3-Bis(3-phenylpropyl)-1<i>H</i>-benzimidazol-3-ium-2-carbodithioate
• Formula: C26 H26 N2 S2
• Calculated formula: C26 H26 N2 S2
• SMILES: [S-]C(=S)c1n(c2ccccc2[n+]1CCCc1ccccc1)CCCc1ccccc1
• Title of publication: 1,3-Bis(3-phenylpropyl)-1<i>H</i>-benzimidazol-3-ium-2-carbodithioate
• Authors of publication: Akkurt, Mehmet; Yılmaz, Ülkü; Küçükbay, Hasan; Gençaslan, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o174 - o175
• a: 27.2391 ± 0.0011 Å
• b: 8.3483 ± 0.0004 Å
• c: 10.32 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346.77 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes