C3ClF2NOS-1

Chlorodifluoroacetyl Isothiocyanate, ClF₂CC(O)NCS

Structure

GED

Experimental r_e structure <bib id="RamosJPCA2013-2" /> of gauche-syn conformer:

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9

O 0.975177017030 -1.577171992423 -0.015870209670 C 0.226923345301 -0.646543443123 0.088327969380 N -0.263609676659 0.133669354300 -0.963572164276 C -0.114143303331 0.133152760124 -2.166836999204 S -0.006167763531 0.240443050407 -3.718501097819 C -0.280400374941 -0.179851483717 1.459601687920 Cl 0.658272330404 1.224649362056 1.976915432822 F -0.145915224394 -1.155697311583 2.353607927802 F -1.576172414834 0.164130301131 1.379938397139

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Experimental r_e structure <bib id="RamosJPCA2013-2" /> of gauche-anti conformer:

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9

O -0.529804903168 -2.022558880492 -1.448054144242 C -0.216928450029 -1.177742837912 -0.661540353686 N -0.292169176906 -1.323227971810 0.724921913299 C -0.085445173822 -0.604584523871 1.680299029468 S 0.136441120573 0.210198218729 2.991216854026 C 0.308361034789 0.192593581124 -1.143159323571 Cl -0.826931336626 1.461109338736 -0.667403606791 F 0.446681655824 0.192939460926 -2.463891257325 F 1.503384170092 0.446215919615 -0.578147733782

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