Information card for entry 2311429

Structure parameters

• Common name: fipronil
• Chemical name: 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethane)sulfinyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Formula: C12 H4 Cl2 F6 N4 O S
• Calculated formula: C12 H4 Cl2 F6 N4 O S
• Title of publication: Crystal structure of fipronil.
• Authors of publication: Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1472 - 1474
• a: 22.5649 ± 0.0016 Å
• b: 12.6823 ± 0.0009 Å
• c: 14.9051 ± 0.0011 Å
• α: 90°
• β: 129.699 ± 0.003°
• γ: 90°
• Cell volume: 3281.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No