Structure Data of Free Polyatomic Molecules
667
MW
C5H10S
Pentamethylene sulfide
Thiane
Tetrahydro-2H-thiopyran
rs
S–C(α)
C(α)–C(β)
C(β)–C(γ)
Å a)
1.8164(1)
1.5156(1)
1.5311(1)
r0
S–C(α)
C(α)–C(β)
C(β)–C(γ)
C–H
Å
1.812(6)
1.533(8)
1.534(6)
1.095 c)
Atom
S
C(α',α)
C(β',β)
C(γ)
θs
deg a)
97.299(8)
112.733(9)
112.407(9)
112.956(9)
130.64(2)
127.19(2)
θ0
deg
97.8(4)
112.5(5)
112.2(6)
113(6)
108.5 c)
130.4(6)
127(1)
C(α)–S–C(α')
S–C(α)–C(β)
C(α)–C(β)–C(γ)
C(β)–C(γ)–C(β')
ϕ b)
φ b)
C(α)–S–C(α')
S–C(α)–C(β)
C(α)–C(β)–C(γ)
C(β)–C(γ)–C(β')
H–C–H
ϕ b)
φ b)
Cs (chair)
S
bs [Å]
cs [Å]
as [Å]
1.42450 0.0
–0.17071
0.34338 ±1.36349 0.35030
–1.04269 ±1.27641 0.2564
–1.78099 0.0
0.1560
Local C2v symmetry around the C atom
was assumed.
a
) Estimated standard errors.
) See figure for the definition.
c
) Assumed.
b
Blanco, S., Lesarri, A., López, J.C., Alonso, J.L.: Chem. Eur. J. 8 (2002) 1603.
Replaces II/25D (3, 2050), MW
Landolt-Börnstein
New Series II/28D