| Crystal data |
| Chemical formula |
C13H14N3OS+·HO4S−·H2O |
|
M
r
|
375.41 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
150 |
|
a, b, c (Å) |
6.3726 (5), 14.2549 (11), 18.2817 (12) |
|
V (Å3) |
1660.7 (2) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.36 |
| Crystal size (mm) |
0.42 × 0.33 × 0.19 |
| |
| Data collection |
| Diffractometer |
Bruker D8 VENTURE |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2015 ▸) |
|
T
min, T
max
|
0.752, 0.935 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
19123, 3786, 3586 |
|
R
int
|
0.073 |
| (sin θ/λ)max (Å−1) |
0.649 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.039, 0.103, 1.07 |
| No. of reflections |
3786 |
| No. of parameters |
247 |
| No. of restraints |
5 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.36, −0.33 |
| Absolute structure |
Flack x determined using 1477 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.03 (5) |
