| Crystal data |
| Chemical formula |
C21H15N5OS2
|
|
M
r
|
417.50 |
| Crystal system, space group |
Monoclinic, P21/n
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
5.63465 (3), 18.02763 (13), 18.40115 (12) |
| β (°) |
97.1649 (6) |
|
V (Å3) |
1854.58 (2) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
2.81 |
| Crystal size (mm) |
0.31 × 0.05 × 0.05 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2022 ▸) |
|
T
min, T
max
|
0.495, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
39427, 3946, 3842 |
|
R
int
|
0.032 |
| (sin θ/λ)max (Å−1) |
0.634 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.047, 0.130, 1.09 |
| No. of reflections |
3946 |
| No. of parameters |
299 |
| No. of restraints |
16 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.46, −0.35 |
