structure with ~re CN, C-C, and CF bond lengths.
C
C 1 B1
C 2 B2 1 A1
N 3 B3 2 A2 1 0.
F 2 B4 1 A3 3 -D2
F 2 B4 1 A3 3 D2
F 1 B6 2 A5 3 180.
F 1 B7 2 A6 3 D5
F 1 B7 2 A6 3 -D5
B1=1.5366
B2=1.4695
B3=1.1563
B4=1.3402
B6=1.3210
B7=1.3250
A1=111.60460835
A2=178.96647135
A3=108.24552006
A5=109.74579218
A6=109.49968851
D2=121.16312152
D5=59.88218549
structure with ~re CN, C-C, and CF bond lengths.
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,0.,0
F,2,B4,1,A3,3,-D2,0
F,2,B4,1,A3,3,D2,0
F,1,B6,2,A5,3,180.,0
F,1,B7,2,A6,3,D5,0
F,1,B7,2,A6,3,-D5,0
Variables:
B1=1.5427
B2=1.4733
B3=1.1559
B4=1.3395
B6=1.3210
B7=1.3247
A1=111.41220731
A2=178.99090117
A3=108.20394814
A5=109.39869512
A6=109.51479683
D2=121.05702459
D5=59.95265293
structure with ~re CN, C-C, and CF bond lengths.
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,0.,0
F,2,B4,1,A3,3,-D2,0
F,2,B4,1,A3,3,D2,0
F,1,B6,2,A5,3,180.,0
F,1,B7,2,A6,3,D5,0
F,1,B7,2,A6,3,-D5,0
Variables:
B1=1.5427
B2=1.4735
B3=1.1558
B4=1.3388
B6=1.3206
B7=1.3240
A1=111.40758829
A2=178.94857763
A3=108.24092411
A5=109.61345891
A6=109.59645294
D2=121.12092005
D5=59.93300107