Table 3.
Crystallographic data, details of data collection and structure refinement parameters for compound (HL), 2, 4 and 5
| Compound | HL | 2 | 4 | 5 |
|---|---|---|---|---|
| Chemical formula | C20H21N5OS | C40H42 CuN10O3S2 | C20H20CuN6O4S | C20H24VN5O5S |
| M (g/mol) | 379.47 | 838.5 | 508.02 | 497.44 |
| Temperature (K) | 293 | 293 | 293 | 293 |
| Wavelength (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
| Crystal system | Orthorhombic | Triclinic | Monoclinic | Monoclinic |
| Space group | Pbcn | P-1 | P21/c | P21/n |
| a (Å) | 14.5376(6) | 11.374(2) | 13.534(5) | 10.9731(6) |
| b (Å) | 12.7713(4) | 12.375(2) | 23.495(2) | 10.6930(7) |
| c (Å) | 21.1856(7) | 14.829(2) | 7.5128(5) | 19.0149(13) |
| α (0) | 90 | 99.935(14) | 90 | 90 |
| β (0) | 90 | 98.607(13) | 96.163(10) | 91.424(6) |
| γ (0) | 90 | 97.504(15) | 90 | 90 |
| V (Å3) | 3933.4(3) | 2006.3(6) | 2375.2(5) | 2230.4(2) |
| Dcalc (g/cm3) | 1.282 | 1.388 | 1.421 | 1.481 |
| μ (mm−1) | 0.184 | 0.700 | 1.046 | 0.581 |
| F(0 0 0) | 1600 | 874 | 1044 | 1032 |
| Goodness-of-fit on F2 | 0.982 | 0.600 | 1.047 | 0.971 |
| Final R1, wR2 [I > 2σ(I)] | 0.0497 | 0.0575 | 0.0691 | 0.0683 |
| 0.1045 | 0.0597 | 0.1783 | 0.0937 | |
| R1, wR2 (all data) | 0.0891 | 0.2785 | 0.1142 | 0.1420 |
| 0.1178 | 0.0927 | 0.2003 | 0.1130 | |
| Largest difference in peak and hole (e Å−3) | 0.256, −0.222 | 0.257, −0.263 | 0.744, −0.362 | 0.509, −0.348 |