Information card for entry 2225772

Structure parameters

• Chemical name: 1,3-Bis(ethoxymethyl)-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione
• Formula: C13 H18 N2 O2 S
• Calculated formula: C13 H18 N2 O2 S
• SMILES: S=C1N(c2c(N1COCC)cccc2)COCC
• Title of publication: 1,3-Bis(ethoxymethyl)-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione
• Authors of publication: Rivera, Augusto; Mejia-Camacho, Alexander; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1135 - o1136
• a: 4.7176 ± 0.0002 Å
• b: 16.0664 ± 0.0006 Å
• c: 17.5128 ± 0.0006 Å
• α: 90°
• β: 96.524 ± 0.003°
• γ: 90°
• Cell volume: 1318.78 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 2.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No