Information card for entry 2219563

Structure parameters

• Chemical name: 2-(3-Nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium chloride
• Formula: C21 H16 Cl N3 O2
• Calculated formula: C21 H16 Cl N3 O2
• SMILES: [Cl-].N(=O)(=O)c1cc(c2[nH]c(c3ccccc3)c([nH+]2)c2ccccc2)ccc1
• Title of publication: 2-(3-Nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium chloride
• Authors of publication: Cui, Li-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1987
• a: 9.7265 ± 0.0019 Å
• b: 12.364 ± 0.003 Å
• c: 15.511 ± 0.003 Å
• α: 91.97 ± 0.03°
• β: 90.15 ± 0.03°
• γ: 95.84 ± 0.03°
• Cell volume: 1854.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes