Information card for entry 2218126

Structure parameters

• Chemical name: 1-cyclohexylmethyl-3-methyl-2-[(phenylimino)(sulfido)methyl]benzimidazolium
• Formula: C22 H25 N3 S
• Calculated formula: C22 H25 N3 S
• SMILES: [S-]C(=Nc1ccccc1)c1n(c2ccccc2[n+]1CC1CCCCC1)C
• Title of publication: 1-Cyclohexylmethyl-3-methyl-2-[(phenylimino)(sulfido)methyl]benzimidazolium
• Authors of publication: Akkurt, Mehmet; Karaca, Selvi; Küçükbay, Hasan; Şireci, Nihat; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o809
• a: 11.0999 ± 0.0008 Å
• b: 12.4601 ± 0.0007 Å
• c: 15.0143 ± 0.0014 Å
• α: 90°
• β: 99.007 ± 0.007°
• γ: 90°
• Cell volume: 2051 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes