CCl2NO2P-1

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Dichlorophosphoryl isocyanate

In GED study <bib id="SchwabedissenZAAC2018" /> at 296 K a dynamic model has been used. The re structures of syn and anti conformers, corresponding to minima of PES in this model, are given below.

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7 re, syn, refined from GED O 0.000000000000 0.000000000000 0.000000000000 P 1.432500300000 0.000000000000 0.000000000000 Cl 2.259912605820 1.804268057289 0.000000000000 Cl 2.259912605820 -0.871644016396 -1.579753123508 N 2.193570670658 -0.736900339032 1.248220677633 C 1.851607791370 -1.323248470712 2.241423996302 O 1.616531580468 -1.893599479409 3.207530109782

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7 re, anti, refined from GED O 0.000000000000 0.000000000000 0.000000000000 P 1.428360300000 0.000000000000 0.000000000000 Cl 2.252909260971 1.815061412578 0.000000000000 Cl 2.252892805634 -0.862614329889 -1.597000769264 N 2.117688969574 -0.757988732541 1.270834766743 C 3.195326189215 -1.028967956833 1.725155265862 O 4.184672053989 -1.326044091083 2.223229529458

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