Information card for entry 2239259

Structure parameters

• Chemical name: 5,6-Dimethyl-2-(5-methylthiophen-2-yl)-1-[(5-methylthiophen-2-yl)methyl]-1<i>H</i>-benzimidazole
• Formula: C20 H20 N2 S2
• Calculated formula: C20 H20 N2 S2
• SMILES: Cc1ccc(s1)Cn1c(nc2c1cc(C)c(c2)C)c1ccc(s1)C
• Title of publication: 5,6-Dimethyl-2-(5-methylthiophen-2-yl)-1-[(5-methylthiophen-2-yl)methyl]-1<i>H</i>-benzimidazole
• Authors of publication: Geiger, David K.; Isaac, Ava L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o488 - o489
• a: 6.4453 ± 0.0011 Å
• b: 10.0228 ± 0.0018 Å
• c: 14.249 ± 0.003 Å
• α: 79.171 ± 0.005°
• β: 83.694 ± 0.005°
• γ: 83.625 ± 0.006°
• Cell volume: 894.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes