Structure Data of Free Polyatomic Molecules
49
CF4N2O3S2
Carbonylbis(imidosulfinyl difluoride)
C2v assumed (syn-syn)
ED, ab initio and DFT
Cs assumed (syn-anti)
calculations
F F O
F F
deg a)
Å a)
ra
θa
S
S
N
N
O
syn-syn
syn-anti
syn-syn
syn-anti O
C=O 1.193(9)
1.184
N–C=O
125.1(6)
124.8
5.2 c)
C–N 1.365(9)
1.371
∆(N–C=O) b)
S=N 1.466(5)
1.463
C–N=S
125.3(10) 126.1
5.8 c)
S=O 1.413(4)
1.414
∆(C–N=S) d)
S–F 1.540(2)
1.541
N=S=O
119.2(11) 119.8
N=S–F
111.7(6)
111.8
F–S–F
97.7(13)
97.7
The molecule was found to exist as a mixture of syn-syn (76(12)%) and syn-anti (24(12)%)
conformers (∆H° = H°(syn-syn) – H°(syn-anti) = 1.11(32) kcal mol–1). Differences between
parameters of the syn-syn and syn-anti conformers were constrained to the values from
B3LYP/6-31G* calculations.
The nozzle was at room temperature.
a
) Three times the estimated
standard errors.
b
) (N–C=O) – (N'–C=O).
c
) Assumed at the value from
B3LYP/6-31G* calculations.
d
) (C–N'=S) – (C–N=S).
Trautner, F., Cutin, E.H., Della Vedova, C.O., Oberhammer, H.: J. Mol. Struct. 510 (1999) 53.
Landolt-Börnstein
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