Information card for entry 2207670

Structure parameters

• Chemical name: 5-Amino-1-benzyl-4-cyano-3-methylimidazolium toluene-p-sulfonate
• Formula: C19 H20 N4 O3 S
• Calculated formula: C19 H20 N4 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.n1(c[n+](C)c(C#N)c1N)Cc1ccccc1
• Title of publication: 5-Amino-1-benzyl-4-cyano-3-methylimidazolium toluene-<i>p</i>-sulfonate
• Authors of publication: Raja Dey; Tapati Banerjee; Vratislav Langer; Sibdas Ray; Priyobroto Roychowdhury
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4039 - o4041
• a: 5.876 ± 0.0001 Å
• b: 7.5163 ± 0.0001 Å
• c: 21.3393 ± 0.0002 Å
• α: 100.047 ± 0.001°
• β: 92.57 ± 0.001°
• γ: 93.006 ± 0.001°
• Cell volume: 925.34 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes