Structure Data of Free Polyatomic Molecules
221
MW
C 2H 2N 2O
Furazan
1,2,5-Oxadiazole
1-Oxa-2,5-diazacyclopentadiene
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
θz
deg
111.30(7)
105.45(6)
108.90(5)
120.88(8)
130.22(3)
Å
1.3677(30)
1.3044(20)
1.4183(30)
1.0729(10)
θ e a)
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
deg
111.30(7)
105.45(6)
108.90(5)
120.88(8)
130.22(3)
r0
O–N
N=C
C–C
C–H
Å
1.3748(43)
1.3067(48)
1.4246(93)
1.0734(35)
θ0
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
deg
111.22(45)
105.54(38)
108.85(31)
120.97(49)
130.17(21)
rs b)
O–N
N=C
C–C
C–H
Å
1.3735(6)
1.3039(11)
1.4212(15)
1.0759(9)
θ s b)
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
deg
111.16(7)
105.52(5)
108.90(4)
120.91(7)
130.18(3)
rm(1) c)
O–N
N=C
C–C
C–H
Å
1.3715(9)
1.3021(16)
1.4191(19)
1.0744(6)
θm(1) c)
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
deg
111.17(7)
105.51(5)
108.90(5)
120.91(7)
130.19(3)
rm(2) d)
O–N
N=C
C–C
C–H
Å
1.3709(13)
1.3017(17)
1.4210(22)
1.0760(16)
θm(2) d)
N–O–N
O–N=C
N=C–C
N=C–H
C–C–H
deg
111.17(8)
105.57(6)
108.84(6)
120.91(9)
130.24(6)
rz
O–N
N=C
C–C
C–H
Å
1.3756(10)
1.3084(10)
1.4237(20)
1.0732(10)
re a)
O–N
N=C
C–C
C–H
C2v
N
Structural parameters with the Laurie correction: r(C–D) – r(C–H) values were also given
in the original paper.
Landolt-Börnstein
New Series II/28B
O
N
Structure Data of Free Polyatomic Molecules
a
) Extrapolated from rz or θz.
) εa = 0.149(38), εb = 0.148(38), εc = 0.368(77), in u Å2, included in the fit.
c
) ca = 0.041(11), cb = 0.041(11), cc = 0.065(15), in u½ Å, included in the fit.
d
) ca = 0.052(30), cb = 0.063(18), cc = 0.094(30), in u½ Å and da = –0.034(73),
db = –0.085(49), dc = –0.146(104), in u½ Å2, included in the fit.
b
Vázquez, J., Demaison, J., López-González, J.J., Boggs, J.E., Rudolph, H.D.: J. Mol.
Spectrosc. 207 (2001) 224.
II/25B(3, 611)
Landolt-Börnstein
New Series II/28B