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