| Compound | 2a | 2b |
| Empirical formula Formula weight Temperature Wavelength Crystal system Space group Unit cell dimensions
Volume Z Density (calculated) Absorption coefficient F(000) Crystal size Theta range for data collection Index ranges
Reflections collected Reflections [I>2sigma(I)] Completeness to theta Absorption correction Refinement method Data/restraints/parameters Goodness-of-fit on F2 Final R1 indices [I> 2sigma(I)] wR2 indices (all data) Largest diff. peak and hole (RMS deviation of 0.11 e/Å3) | C20H16S2 320.45 90 K 0.71073 Å Monoclinic P21/c a = 7.4276(17) Å b = 9.780(2) Å c = 10.651(2) Å
β = 91.562(3)°
773.4(3) Å3 2 1.376 g/cm3 0.337 mm−1 336 0.50 × 0.15 × 0.10 mm 2.83 to 25.02˚ −8 ≤ h ≤ 8, −8 ≤ k ≤ 11, −12 ≤ l ≤ 12 3587 1249 99.5% (25.02˚) Empirical Full-matrix LS on F2 1356/0/100 1.227 R1 = 0.0330, wR2 = 0.1296 R1 = 0.0356, wR2 = 0.1353 0.345 and −0.242 eÅ−3 | C32H28S2 476.66 113 K 0.71073 Å Triclinic P − 1 a = 9.8592(4) Å b = 10.0425(4) Å c =13.5458(6) Å α = 74.1210(10)˚ β = 69.670(1)˚ γ = 81.0690(10)˚ 1206.952(4) Å3 2 1.312 g/cm3 0.240 mm−1 504 0.20 × 0.20 × 0.15 mm 1.65˚ to 25.04˚ −11 ≤ h ≤11, −11 ≤ k ≤ 11, −16 ≤ l ≤16 10028 4233 99.0% (25.04˚) Empirical Full-matrix LS on F2 4233/0/311 1.215 R1 = 0.0334, wR2 = 0.0935 R1 = 0.0380, wR2 = 0.1100 0.477 and −0.380 eÅ−3 |