Structure Data of Free Polyatomic Molecules
951
C32H16N8Ni
ED, DFT
calculations
r a)
Ni–N(29)
C(5)–N(29)
C(5)–C(4a)
C(4a)–C(28a)
C(4a)–C(4)
C(3)–C(4)
C(2)–C(3)
C–H (average)
C(5)–N(6) c)
Phthalocyaninatonickel(II)
[29H,31H-Phthalocyaninato-κN29,κN30,κN31,κN32]nickel
Å b)
1.871(13)
1.391(16)
1.460(18)
1.470(31)
1.374(8)
1.375 d)
1.379 d)
1.083(37)
1.296
θ a)
C(5)–N(29)–C(28)
N(29)–C(5)–N(6)
C(4)–C(4a)–C(28a)
C(4a)–C(4)–H
N(29)–C(5)–C(4a) c)
C(5)–C(4a)–C(28a) c)
C(4a)–C(4)–C(3) c)
C(5)–N(6)–C(7) c)
The temperature of the measurements was 475 °C.
) Unidentified, possibly ra and θa.
) Twice the estimated standard errors.
c
) Dependent parameter.
d
) Differences between the C(4a)–C(4),
C(3)–C(4) and C(2)–C(3) bond
lengths were assumed at the values
from VWN/DNP calculations.
a
b
Mastryukov, V., Ruan, C.-Y., Fink, M.,
Wang, Z., Pachter, R.: J. Mol. Struct. 556 (2000) 225.
Landolt-Börnstein
New Series II/28D
deg b)
106.3(13)
127.9(15)
120.2(12)
122(6)
111.8
105.0
117.4
120.5
N
N
N
N
Ni
N
D4h
N
N
N