Information card for entry 2232998

Structure parameters

• Chemical name: 1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride acetonitrile monosolvate
• Formula: C21 H22 Cl N5 O2
• Calculated formula: C21 H22 Cl N5 O2
• SMILES: c1n(cc[n+]1CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1.CC#N.[Cl-]
• Title of publication: 1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride acetonitrile monosolvate
• Authors of publication: Liao, Chuang-Yi; Lee, Hon Man
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3362
• a: 8.7801 ± 0.0006 Å
• b: 10.4544 ± 0.0006 Å
• c: 12.1998 ± 0.0007 Å
• α: 91.842 ± 0.004°
• β: 95.492 ± 0.004°
• γ: 108.096 ± 0.004°
• Cell volume: 1057.28 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes