Table 2. Crystal data and refinement details of taurolidine, C7H16N4O4S2.
| Mw | 284.38 |
| a (Å) | 9.178(6) |
| b (Å) | 10.892(7) |
| c (Å) | 13.916(9) |
| α,β,γ | 69.77(2), 87.36(2), 70.03(2) |
| V, Å3 | 1222.7(14) |
| Z | 4 |
| Crystal system, space group | Triclinic, P −1 |
| Temp | 293 K |
| Crystal size, mm, color | 0.24×0.16×0.07,colorless |
| Dc g cm −3 | 1.545 |
| µ(Mo Kα) cm−1 | 0.446 |
| absorption (ψ - scan), Tmin - Tmax | 0.92–0.97 |
| Diffractometer, method | Syntex Crystallogic 2θ - θ scans |
| X ray source | Fine focus sealed X-ray tube |
| Monochromator | Graphite |
| h min,max/k min,max/l min,max | −11,12/0,14/−16/18 |
| θmin–θmax | 1.56–28.09 |
| Total no. reflections | 6149 |
| Unique reflections | 5963 |
| Reflections [I>3σI)] | 3210 |
| R (Rw) | 0.0591 (0.0790) |
| Goodness of fit | 0.88 |
| Decay correction % | 11.0 |
| No. parameters refined | 307 |
| Highest/lowest difference Fourier peak | 0.340/−0.987 |