C3ClF2NO2-1

Chlorodifluoroacetyl Isocyanate, ClF₂CC(O)NCO

Structure

GED

Experimental r_e structure <bib id="RamosJPCA2012" /> of gauche-syn conformer:

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O   0.996719298331   -1.439738267436   -0.623023277250
C   0.226191532162   -0.554982230828   -0.394609842570
N  -0.313191906326    0.283747468672   -1.345352706016
C  -0.119777422189    0.292893697451   -2.547654368520
O  -0.025628038600    0.409229006625   -3.694618388759
C  -0.260810892463   -0.216125203250    1.027350599797
Cl  0.627087430229    1.174440212874    1.628169406504
F  -0.068032940189   -1.260211550897    1.830499877688
F  -1.575401963943    0.059021593005    1.008850878622
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Experimental r_e structure <bib id="RamosJPCA2012" /> of gauche-anti conformer:

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9

O -0.522060463893 -2.114859615356 -0.867663100220 C -0.197224717732 -1.170854581830 -0.216166819907 N -0.190719696778 -1.205840073211 1.157504970419 C 0.062487091928 -0.356178805237 1.989974147168 O 0.270709692557 0.347255662329 2.886202091591 C 0.231946695748 0.168014496278 -0.864413932899 Cl -0.710939403442 1.482801318858 -0.176800733670 F 0.058411586000 0.117421277346 -2.178983693922 F 1.540945069474 0.388647983784 -0.622577466131

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