Table 1. Crystal Data and Structure Refinement Parameters for Acetylpyrene Imidazolium Salts (1, 3, and 4).
| 1 | 3 | 4 | |
|---|---|---|---|
| CCDC number | 1,986,848 | 1,986,849 | 1,986,847 |
| empirical formula | C22H19N2O2Br1 | C24H19N2O1Br1 | C24H21N2O1F6P1 |
| formula weight | 423.30 | 431.32 | 498.40 |
| T (K) | 295(2) | 295(2) | 295(2) |
| wavelength (Å) | 0.71073 | 0.71073 | 0.71073 |
| crystal system | Monoclinic | orthorhombic | monoclinic |
| space group | P21/c | Pbcn | P21/c |
| unit cell dimensions | |||
| a (Å) | 16.3680(14) | 12.7276(6) | 15.0326(17) |
| b (Å) | 8.0391(5) | 10.6077(5) | 19.4866(7) |
| c (Å) | 14.6569(9) | 28.7845(13) | 7.4531(3) |
| α (°) | 90.00 | 90.00 | 90.00 |
| β (°) | 99.062(7) | 90.00 | 99.450(4) |
| γ(°) | 90.00 | 90.00 | 90.00 |
| volume (Å3) | 1904.5 (2) | 3886.2(3) | 2183.19 (16) |
| Z | 4 | 8 | 4 |
| density (calculated) Mg m–3 | 1.476 | 1.474 | 1.516 |
| absorption coefficient mm–1 | 2.178 | 2.133 | 0.198 |
| F(000) | 864 | 1760 | 1024 |
| scan range for data collection (deg) | 3.831 to 25.638 | 4.0920 to 25.7500 | 4.1370 to 27.9060 |
| index ranges | –21< = h = 22, –10< = k = 8, –19< = l = 19 | –17< = h = 10, –12< = k = 13, –29< = l = 39 | –20< = h = 13, –26< = k = 26, –9< = l = 10 |
| reflections collected/unique, Rint | 14391/4653, 0.0570 | 14864/4722, 0.0470 | 17422/5328, 0.0574 |
| completeness to thetamax | 0.995 | 0.886 | 0.997 |
| data/restraints/parameters | 4653/0/253 | 4772/0/253 | 5328/0/309 |
| goodness-of-fit on F2 | 1.004 | 1.021 | 1.019 |
| final R indices [I > 2σ(I)]a | R1 = 0.0570, wR2 = 0.1047 | R1 = 0.0470, wR2 = 0.0911 | R1 = 0.0574, wR2 = 0.1366 |
| R indices (all data) | R1 = 0.1403, wR2 = 0.1317 | R1 = 0.0944, wR2 = 0.1066 | R1 = 0.1106, wR2 = 0.1601 |
a
Structures were refined on Fo2: wR2 = [∑[w(Fo2 – Fc2)2]/∑w(Fo2)2]1/2, where w–1 = [∑(Fo2) + (aP)2 + bP] and P = [max(Fo2,0) + 2Fc2]/3.