Information card for entry 2215380

Structure parameters

• Chemical name: 2-(4-Iodo-1-methyl-1H-pyrazol-3-yl)-pyridinium dichloroiodide
• Formula: C9 H9 Cl2 I2 N3
• Calculated formula: C9 H9 Cl2 I2 N3
• SMILES: c1cccc(c2c(cn(C)n2)I)[nH+]1.[I-](Cl)Cl
• Title of publication: 2-(4-Iodo-1-methyl-1<i>H</i>-pyrazol-3-yl)-pyridinium dichloroiodide
• Authors of publication: Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4045 - o4045
• a: 8.4261 ± 0.0004 Å
• b: 8.0183 ± 0.0004 Å
• c: 21.4692 ± 0.001 Å
• α: 90°
• β: 98.604 ± 0.001°
• γ: 90°
• Cell volume: 1434.2 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes