| Crystal data |
| Chemical formula |
C12H16N6OS2·C3H7NO |
|
M
r
|
397.52 |
| Crystal system, space group |
Monoclinic, C
c
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
8.4573 (1), 23.5853 (3), 11.0072 (1) |
| β (°) |
111.749 (2) |
|
V (Å3) |
2039.29 (5) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
2.57 |
| Crystal size (mm) |
0.32 × 0.12 × 0.02 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2023 ▸) |
|
T
min, T
max
|
0.658, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11141, 2776, 2751 |
|
R
int
|
0.030 |
| (sin θ/λ)max (Å−1) |
0.634 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.088, 1.07 |
| No. of reflections |
2776 |
| No. of parameters |
317 |
| No. of restraints |
377 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.30, −0.27 |
| Absolute structure |
Classical Flack method preferred over Parsons because s.u. lower |
| Absolute structure parameter |
0.000 (16) |
