Table 1. Crystal Structure and Refinement Data for TFM.
| TFMLT | TFM(64) | TFMRT | |
|---|---|---|---|
| CCDC code | 1892916 | 1885431 | 1969989 |
| empirical formula | C12H9F3N2O2 | C12H9F3N2O2 | C12H9F3N2O2 |
| formula wt | 270.21 | 270.21 | 270.21 |
| temp (K) | 100 | 100 | 292 |
| cryst syst | triclinic | triclinic | triclinic |
| space group | P1̅ | P1̅ | P1̅ |
| a (Å) | 9.4030(2) | 9.3951(5) | 4.85221(15) |
| b (Å) | 11.5300(2) | 11.5161(7) | 10.8738(3) |
| c (Å) | 11.9572(3) | 11.9447(8) | 11.7015(3) |
| α (deg) | 95.9600(17) | 95.990(3) | 102.454(2) |
| β (deg) | 105.8499(19) | 105.839(2) | 97.821(2) |
| γ (deg) | 110.763(2) | 110.753(2) | 93.832(2) |
| V (Å3) | 1136.7 | 1133.21(12) | 594.284 |
| Z | 4 | 4 | 2 |
| Z′ | 2 | 2 | 1 |
| density (g cm–3) | 1.579 | 1.579 | 1.510 |
| θ range (deg) | 75.391 | 75.051 | |
| index ranges | –11, +11; −14, +14; −14, +14 | –5, +6; −13, +13; –14, +14 | |
| Nref (I > 2σ(I) | 4638 (4442) | 5004 (3443) | 2413 (2298) |
| R1 (I > 2σ(I)) | 0.0395 (0.0386) | 0.0505 | 0.0448 (0.0438) |
| wR2 (I > 2σ(I)) | 0.1141 (0.1130) | 0.1277 | 0.1286 (0.1275) |