| Crystal data |
| Chemical formula |
C12H9N2O4S2
+·Cl−·H2O |
|
M
r
|
362.80 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
120 |
|
a, b, c (Å) |
7.9906 (12), 9.7081 (14), 10.2704 (15) |
| α, β, γ (°) |
86.727 (3), 73.088 (3), 73.538 (3) |
|
V (Å3) |
730.73 (19) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.57 |
| Crystal size (mm) |
0.05 × 0.05 × 0.03 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Quest |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2015 ▸) |
|
T
min, T
max
|
0.688, 0.747 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11750, 3483, 2974 |
|
R
int
|
0.031 |
| (sin θ/λ)max (Å−1) |
0.658 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.075, 1.06 |
| No. of reflections |
3483 |
| No. of parameters |
243 |
| H-atom treatment |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.29 |
