Empirical Formula Formula Weight Temperature Crystal size Crystal color Crystal system Space group a b c β Limiting indices
Volume Z Calculated density Reflection collected/unique θ range for data collection data completeness Absorption coefficient F(000) Absorption correction Refinement method Data/restraints/parameters Goodness-of-fit on F2 Final R indices [I > 2sigma(I)] wR2 indices (all data) Largest diff. peak and hole (eÅ−3) | C22H12S2 340.44 90 K 0.30 × 0.20 × 0.15 mm Yellow Monoclinic P21/n(No. 14) a = 13.873(4)Å b = 3.8474(11)Å c = 27.800(8)Å 90.605 (3)˚ −17 ≤ h ≤ 18, −5 ≤ k ≤ 5, −36 ≤ l ≤ 35 1483.7(7)Å3 4 1.524 g/cm−1 15805/3572 [R(int) = 0.0413] θmax = 28.67˚, θmin = 1.47˚ 93.6% 0.357 mm−1 704 Empirical Full-matrix LS on F2 3572/0/217 1.048 R1 = 0.0399 wR2 = 0.1037 0.407 and −0.333 | C24H16S2 368.49 90 K 0.20 × 0.15 × 0.10 mm Yellow Monoclinic P21/c (No. 14) a = 5.5102(15)Å b = 6.5517(18)Å c = 22.431(6)Å 98.727(9)˚ −17 ≤ h ≤ 18, −5 ≤ k ≤ 5, −36 ≤ l ≤ 35 809.2(4) Å3 2 1.512 g/cm−1 7585/1513 [R(int) = 0.0481] θmax = 25.55˚, θmin = 1.82˚ 99.7% 0.334 mm−1 384 Empirical Full-matrix LS on F2 1513/0/119 1.160 R1 = 0.0495 wR2 = 0.1195 0.347 and −0.286 |