Table 1.
Crystal data and structure refinement parameters for 1, 2 and 3
| 1 | 2 | 3 | |
|---|---|---|---|
| Empirical formula | C19H20N2O3BrMn | C16H17N5O3BrMn | C20H19N5O3BrMn |
| FW | 459.22 | 462.20 | 512.25 |
| Temp (K) | 296 | 296 | 296 |
| Crystal System | Monoclinic | Monoclinic | Triclinic |
| Space group | P2(1)/n | P2(1)/n | P1̄ |
| a (Å) | 15.428(3) | 7.1920(3) | 8.788(5) |
| b (Å) | 7.2853(15) | 20.6213(9) | 10.438(5) |
| c (Å) | 18.627(4) | 12.1639(5) | 12.643(3) |
| α (°) | 90 | 90 | 104.88(2) |
| β (°) | 113.986(2) | 93.6430(10) | 105.15(3) |
| γ (°) | 90 | 90 | 103.47(6) |
| V (Å3) | 1912.9(7) | 1800.36(13) | 1024.3(8) |
| Z | 4 | 4 | 2 |
| Density (calcd) (Mg m−3) | 1.595 | 1.705 | 1.661 |
| Abs coeff (mm−1) | 2.799 | 2.979 | 2.628 |
| No. of unique reflns | 3426 | 3169 | 3366 |
| R1b | 0.0493 | 0.0378 | 0.0508 |
| wR2c | 0.1759 | 0.1390 | 0.1377 |
| GOFa on F2 | 1.388 | 1.211 | 0.895 |
a
GOF = [Σ[w(Fo2 − Fc2)2]/(No − Nv)]1/2 (No = number of observations, Nv = number of variables).
b
R1 = Σ||Fo| − |Fc||/Σ|Fo|.
c
wR2 = [(Σw(Fo2 −Fc2)2/Σ|Fo|2)]1/2.