| Crystal data |
| Chemical formula |
C14H16N2S3
|
|
M
r
|
308.47 |
| Crystal system, space group |
Orthorhombic, F
d
d2 |
| Temperature (K) |
173 |
|
a, b, c () |
19.284(3), 56.440(8), 11.1695(15) |
|
V (3) |
12157(3) |
|
Z
|
32 |
| Radiation type |
Mo K
|
| (mm1) |
0.48 |
| Crystal size (mm) |
0.25 0.22 0.04 |
| |
| Data collection |
| Diffractometer |
Bruker SMART CCD area detector |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2001 ▸) |
|
T
min, T
max
|
0.890, 0.981 |
| No. of measured, independent and observed [I > 2(I)] reflections |
15884, 4978, 3097 |
|
R
int
|
0.075 |
| (sin /)max (1) |
0.597 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.056, 0.129, 1.06 |
| No. of reflections |
4978 |
| No. of parameters |
347 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| |
w = 1/[2(F
o
2) + (0.0357P)2 + 36.8709P] where P = (F
o
2 + 2F
c
2)/3 |
|
max, min (e 3) |
0.43, 0.31 |
| Absolute structure |
2194 Friedel pairs (Flack, 1983 ▸) |
| Absolute structure parameter |
0.08(12) |
