| Crystal data |
| Chemical formula |
C20H12N6O·C2H6OS |
|
M
r
|
430.48 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
9.87885 (12), 10.46018 (13), 11.48307 (12) |
| α, β, γ (°) |
100.9305 (10), 105.3054 (11), 112.6790 (12) |
|
V (Å3) |
997.81 (2) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.73 |
| Crystal size (mm) |
0.22 × 0.16 × 0.12 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.660, 0.781 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
22299, 4314, 4124 |
|
R
int
|
0.037 |
| (sin θ/λ)max (Å−1) |
0.638 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.038, 0.106, 1.08 |
| No. of reflections |
4314 |
| No. of parameters |
289 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.41, −0.51 |
