Table 2. Experimental details.
Crystal data | |
Chemical formula | C5H9N2 +·C6H5O3S−·C5H8N2 |
M r | 350.43 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 150 |
a, b, c (Å) | 10.8820 (6), 8.4029 (4), 18.9678 (11) |
β (°) | 95.440 (2) |
V (Å3) | 1726.61 (16) |
Z | 4 |
Radiation type | Mo Kα |
μ (mm−1) | 0.21 |
Crystal size (mm) | 0.55 × 0.42 × 0.33 |
Data collection | |
Diffractometer | Bruker AXS D8 Quest CMOS diffractometer |
Absorption correction | Multi-scan (SADABS; Krause et al., 2015 ▸) |
T min, T max | 0.716, 0.747 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 74762, 6612, 5787 |
R int | 0.032 |
(sin θ/λ)max (Å−1) | 0.771 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.035, 0.095, 1.05 |
No. of reflections | 6612 |
No. of parameters | 225 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.40, −0.44 |