Information card for entry 2205841

Structure parameters

• Chemical name: N,N'-bis{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5- yl}-1,4-benzenediamide bis(dimethylformamide) solvate
• Formula: C36 H26 Cl4 F6 N10 O4
• Calculated formula: C36 H26 Cl4 F6 N10 O4
• SMILES: N#Cc1nn(c(c1)NC(=O)c1ccc(cc1)C(=O)Nc1cc(nn1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F.O=CN(C)C.O=CN(C)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-1,4-benzenediamide dimethylformamide disolvate<i></i>
• Authors of publication: Chen, Di-Mei; Zhong, Ping; Yang, Zhi-Ping; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1362 - o1363
• a: 7.7657 ± 0.0019 Å
• b: 27.655 ± 0.006 Å
• c: 9.902 ± 0.002 Å
• α: 90°
• β: 102.526 ± 0.004°
• γ: 90°
• Cell volume: 2075.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.145
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.268
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes