Table 9.
Crystals used for force field validation.
| CSD code | Common name | Component model compound | Unit cell type | Number of molecules in unit cell | R factor (%) | Temperature (K) |
|---|---|---|---|---|---|---|
| MSULPH01 | Methanesulfonamide | MSAM | orthorhombic | 4 | 5.62 | 223 |
| MIYFEF | N-Methylmethane sulfonamide | MMSM | monoclinic | 4 | 3.50 | 150 |
| KUSVEZ02 | p-Toluene sulfonamide | BSAM | monoclinic | 4 | 3.55 | 133 |
| GESSOM | N-Methyl-p-toluene sulfonamide | MBSM | monoclinic | 8 | 4.30 | 293 |
| MSULFN | N-Phenyl methane sulfonamide | PMSM | monoclinic | 4 | 5.20 | 293 |
| TEWCAA | N-Phenyl benzene sulfonamide | PBSM | tetragonal | 8 | 3.94 | 150 |
| YIQBIK | 4-Chlorophenyl methane sulfonate | PMST | monoclinic | 4 | 2.76 | 130 |
| JEFNIS | Phenyl sulfamate | PSMT | orthorhombic | 4 | 3.12 | 130 |
| BAKLAA | Sodium methane sulfonate | MSNA | orthorhombic | 20 | 2.70 | 293 |
| DMSULO04 | Dimethyl sulfone | DMSN | orthorhombic | 4 | 2.70 | 100 |
| HCSBTZ04 | Hydrochlorothiazide | OBTZ BSAM |
monoclinic | 4 | 2.98 | 123 |