Information card for entry 8102190

Structure parameters

• Chemical name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-5-amino-1H-pyrazole-3- carbonitrile
• Formula: C11 H4 Cl2 F3 I N4
• Calculated formula: C11 H4 Cl2 F3 I N4
• SMILES: Ic1c(n(nc1C#N)c1c(Cl)cc(C(F)(F)F)cc1Cl)N
• Title of publication: Crystal structure of 1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4- iodo-5-amino-1H-pyrazole-3-carbonitrile, C~11~H~4~Cl~2~F~3~IN~4~
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 423 - 424
• a: 11.0623 ± 0.0018 Å
• b: 10.8776 ± 0.0017 Å
• c: 12.666 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No