| Crystal data |
| Chemical formula |
C2H2BrN3S |
|
M
r
|
180.04 |
| Crystal system, space group |
Monoclinic, P21/c
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
12.1005 (13), 4.0336 (5), 10.8832 (14) |
| β (°) |
94.682 (11) |
|
V (Å3) |
529.42 (11) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
13.20 |
| Crystal size (mm) |
0.14 × 0.10 × 0.08 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) |
|
Tmin, Tmax
|
0.256, 0.348 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
3610, 1012, 915 |
|
R
int
|
0.046 |
| (sin θ/λ)max (Å−1) |
0.616 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.056, 0.175, 1.15 |
| No. of reflections |
1012 |
| No. of parameters |
70 |
| No. of restraints |
1 |
| H-atom treatment |
Only H-atom coordinates refined |
| Δρmax, Δρmin (e Å−3) |
0.95, −0.97 |
