Information card for entry 8105813

Structure parameters

• Chemical name: 5,5'-(methylenebis(azanediyl))bis(1-(2,6-dichloro-4-(trifluoromethyl) phenyl)-4-((trifluoromethyl)sulfinyl)-1<i>H<i>-pyrazole-3-carbonitrile)
• Formula: C12.5 H4 Cl2 F6 N4 O S
• Calculated formula: C12.5 H4 Cl2 F6 N4 O S
• Title of publication: Crystal structure of the fluorescent fipronil derivative 5,5′-(methylenebis(azanediyl))bis(1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carbonitrile), C25H6N8O2Cl4F12S2
• Authors of publication: Du, Yanting; Zhou, Quan; Huang, Yufeng; Chen, Lianqing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 665 - 667
• a: 20.0584 ± 0.0009 Å
• b: 16.1373 ± 0.0007 Å
• c: 10.6232 ± 0.0005 Å
• α: 90°
• β: 93.238 ± 0.004°
• γ: 90°
• Cell volume: 3433.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No