| Empirical f 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 Independent reflections Reflections [I > 2 sigma (I)] Completeness to theta = 28.65˚ Absorption correction Refinement method Data/restraints/parameters Goodness-of-fit on F2 Final R1 indices [I > 2 sigma (I)] wR2 indices (all data) Largest diff. peak and hole (RMS deviation of 0.11 e/Å3) | C48H64O4S2 769.11 90 K 0.71073 Å Monoclinic C2/c (no. 15) a = 20.7955 (18) Å b = 21.9810 (19) Å c = 9.5536 (8) Å β = 96.6780 (10)˚ 4337.4 (6) Å3 4 1.178 g/cm3 0.165 mm−1 1664 0.400 × 0.300 × 0.200 mm 1.35˚ to 25.03˚ −24 ≤ h ≤ 24, −12 ≤ k ≤ 26, −11 ≤ l ≤ 11 10,439 3836 [R (int) = 0.0338] 2866 99.9% Empirical Full-matrix least-squares on F2 3836/2155/480 1.058 R1 = 0.0887, wR2 = 0.2439 R1 = 0.1152, wR2 = 0.2782 1.182 and −0.828 eÅ−3 |