Information card for entry 2205912

Structure parameters

• Chemical name: Bis{5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4- yl}disulfide acetonitrile disolvate
• Formula: C26 H14 Cl4 F6 N10 S2
• Calculated formula: C26 H14 Cl4 F6 N10 S2
• SMILES: N#Cc1nn(c(c1SSc1c(C#N)nn(c1N)c1c(Cl)cc(cc1Cl)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F.CC#N.CC#N
• Title of publication: Bis{5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-4-yl} disulfide acetonitrile disolvate
• Authors of publication: Tang, Ri-Yuan; Zhong, Ping; Li, Shu-Yan; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1564 - o1565
• a: 12.267 ± 0.003 Å
• b: 13.083 ± 0.003 Å
• c: 20.919 ± 0.006 Å
• α: 90°
• β: 92.423 ± 0.005°
• γ: 90°
• Cell volume: 3354.3 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes