Table 1. Experimental details.
The experimental data were taken from Hangan et al. (2010 ▶).
| (I) | (II) | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C11H13N3O2S2 | C11H13N3O2S2 |
| M r | 283.36 | 283.36 |
| Crystal system, space group | Orthorhombic, P b c a | Orthorhombic, P b c a |
| Temperature (K) | 298 | 298 |
| a, b, c (Å) | 8.53925 (14), 15.0207 (3), 21.3958 (3) | 8.53937 (13), 15.0206 (2), 21.3960 (3) |
| V (Å3) | 2744.33 (8) | 2744.39 (7) |
| Z | 8 | 8 |
| Radiation type | Cu Kα1, λ = 1.54056 Å | Cu Kα1, λ = 1.54056 Å |
| Specimen shape, size (mm) | Flat sheet, 25 × 1 | Flat sheet, 25 × 1 |
| Data collection | ||
| Diffractometer | Bruker D8 Advance diffractometer | Bruker D8 Advance diffractometer |
| Specimen mounting | Bruker sample cup | Bruker sample cup |
| Data collection mode | Reflection | Reflection |
| Scan method | Continuous | Continuous |
| 2θ values (°) | 2θmin = 3.54, 2θmax = 50.03, 2θstep = 0.005 | 2θmin = 3.54, 2θmax = 50.03, 2θstep = 0.005 |
| Refinement | ||
| R factors and goodness of fit | R p = 0.058, R wp = 0.081, R exp = 0.053, R(F) = 0.034, χ2 = 1.53 | R p = 0.058, R wp = 0.081, R exp = 0.053, R(F) = 0.033, χ2 = 1.53 |
| No. of data points | 9298 | 9298 |
| No. of parameters | 127 | 127 |
| No. of restraints | 88 | 88 |
| H-atom treatment | H-atom parameters not refined | H-atom parameters not refined |