Information card for entry 2225043

Structure parameters

• Chemical name: 1-(2-Cyanoethyl)-2-(2-pyridyl)-1<i>H</i>,3<i>H</i>-benzimidazol-3-ium perchlorate
• Formula: C15 H13 Cl N4 O4
• Calculated formula: C15 H13 Cl N4 O4
• SMILES: c1cccc(c2[nH+]c3c(cccc3)n2CCC#N)n1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 1-(2-Cyanoethyl)-2-(2-pyridyl)-1<i>H</i>,3<i>H</i>-benzimidazol-3-ium perchlorate
• Authors of publication: Li, Yan; Tang, Xiaoliang; Chen, Jiayu; Wu, Daxiang; Liu, Weisheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o413
• a: 8.788 ± 0.001 Å
• b: 9.4608 ± 0.001 Å
• c: 10.6013 ± 0.0011 Å
• α: 69.69 ± 0.002°
• β: 73.844 ± 0.002°
• γ: 86.193 ± 0.002°
• Cell volume: 793.52 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes