Table 2 Crystallographic data for Structures 8b-14b
Sample code | 5TPC44BIPY (8b) | TPC44BIPY (9b) | 5TPC44TMBP (10b) | TPC44TMBP (11b) | TDC44TMBP (12b) | 5TPC44BIPZ (13b) | 5TPC44PYNO (14b) |
|---|---|---|---|---|---|---|---|
Empirical Formula | C10 H8 N2, 2(C5 H3 Cl O2 S) | C10 H8 N2, 2(C5 H4 O2 S) | C13 H14 N2, 2(C5 H3 Cl O2 S) | C13 H15 N2, C5 H4 O2 S, C5 H3 O2 S | C13 H16 N2, C6 H4 O4 S, C6 H2 O4 S | C10 H22 N2, 2(C5 H3 Cl O2 S), 2(C5 H2 Cl O2 S) | C10 H8 N2 O2, 2(C5 H3 Cl O2 S) |
Formula weight | 481.37 | 412.49 | 523.45 | 454.57 | 542.59 | 818.66 | 513.37 |
Temp, K | 296 | 296 | 296 | 296 | 296 | 296 | 296 |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Crystal system | Monoclinic | Orthorhombic | Monoclinic | Orthorhombic | Monoclinic | Triclinic | Monoclinic |
Space group | P21/c | Pbcn | C2 | Pna21 | P21/m | P-1 | P21/c |
a (Ã…) | 3.8843(1) | 26.1893(5) | 24.9390(4) | 16.8789(4) | 6.9798(1) | 8.3133(1) | 6.8923(5) |
b (Ã…) | 28.0949(5) | 7.4673(2) | 4.7213(1) | 5.9661(1) | 18.8881(4) | 9.5054(1) | 13.0669(8) |
c (Ã…) | 9.6835(2) | 10.0668(2) | 10.4626(2) | 22.7337(5) | 9.8801(2) | 11.9923(2) | 11.9438(7) |
α(º) | 90 | 90 | 90 | 90 | 90 | 90.270(1) | 90 |
β (º) | 105.086(1) | 90 | 93.980(2) | 90 | 110.087(1) | 105.535(1) | 95.316(5) |
γ (º) | 90 | 90 | 90 | 90 | 90 | 97.778(1) | 90 |
V (Ã…3) | 1020.33(4) | 1968.70(8) | 1228.94(4) | 2289.31(8) | 1223.31(4) | 903.79(2) | 1071.04(12) |
Z | 2 | 4 | 2 | 4 | 2 | 1 | 2 |
Final R1 index [I > 2σ(I)] | 0.0385 | 0.0400 | 0.0371 | 0.0608 | 0.0335 | 0.0400 | 0.0452 |
wR2 (all data) | 0.1040 | 0.1258 | 0.1061 | 0.1904 | 0.0909 | 0.1519 | 0.1336 |
Largest difference in peak and hole (e Ã…-3) | -0.18, 0.33 | -0.27, 0.17 | -0.21, 0.22 | -0.42, 0.66 | -0.22, 0.20 | -0.27, 0.34 | -0.33, 0.27 |