Information card for entry 2203230

Structure parameters

• Chemical name: 1,3-Bis(2-phenylethyl)benzimidazolium-2-dithiocarboxylate
• Formula: C24 H22 N2 S2
• Calculated formula: C24 H22 N2 S2
• SMILES: [S-]C(=S)c1n(c2ccccc2[n+]1CCc1ccccc1)CCc1ccccc1
• Title of publication: 1,3-Bis(2-phenylethyl)benzimidazolium-2-dithiocarboxylate
• Authors of publication: Mehmet Akkurt; Sema Öztürk; Hasan Küçükbay; Ersin Orhan; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o219 - o221
• a: 22.1161 ± 0.001 Å
• b: 8.7361 ± 0.0005 Å
• c: 22.3793 ± 0.001 Å
• α: 90°
• β: 95.336 ± 0.004°
• γ: 90°
• Cell volume: 4305.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No