| Crystal data |
| Chemical formula |
C21H17N5O3S3·C3H7NO |
|
M
r
|
556.67 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
9.9916 (5), 11.7805 (6), 11.9776 (6) |
| α, β, γ (°) |
88.809 (4), 79.159 (4), 67.245 (5) |
|
V (Å3) |
1274.80 (12) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.34 |
| Crystal size (mm) |
0.5 × 0.4 × 0.2 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.972, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
68326, 7630, 6682 |
|
R
int
|
0.036 |
| (sin θ/λ)max (Å−1) |
0.726 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.082, 1.04 |
| No. of reflections |
7630 |
| No. of parameters |
350 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.61, −0.36 |
