| Crystal data |
| Chemical formula |
C5H6N+·C7H7O3S−
|
|
M
r
|
251.29 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
200 |
|
a, b, c (Å) |
5.8868 (2), 8.8927 (4), 22.8226 (9) |
|
V (Å3) |
1194.75 (8) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.27 |
| Crystal size (mm) |
0.57 × 0.39 × 0.34 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
| Absorption correction |
Numerical (SADABS; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.904, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11137, 2972, 2903 |
|
R
int
|
0.013 |
| (sin θ/λ)max (Å−1) |
0.668 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.027, 0.072, 1.08 |
| No. of reflections |
2972 |
| No. of parameters |
160 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.26 |
| Absolute structure |
Refined as an inversion twin. |
| Absolute structure parameter |
0.21 (8) |
