Table 1 The crystal and experimental data of compound 5

Empirical formula

C₂₈ H₂₆ N₂ O₂ S₂

Formula weight

486.63

Temperature

100 (2) °K

Wave length

0.71073 Å

Crystal system,

Triclinic,

Space group

P-1

Unit cell dimensions

a=9.9685 (8) Å

b=10.1382 (8) Å

c=13.3220 (11) Å

alpha=101.018 (2)°

beta=94.480 (2)°

gamma=107.207 (2)°

Volume

1249.31 (17) A^-3

Z

2

Calculated density

1.294 Mg/m^-3

Absorption coefficient

0.241 mm^-1

F (000)

512

Crystal size

0.37 x 0.34 x 0.15 mm

Theta range for data collection

1.57° to 25.50°.

Limiting indices

-11 <=h <=12,-12 <=k <=11-14 <=l <=16

Reflections collected/unique

7454/4390 [R (int)=0.0182]

Completeness to theta

25.50–94.4%

Absorption correction

Semi-empirical from equivalents

Max. and min. transmission

0.9647 and 0.9161

Refinement method

Full-matrix least-squares on F ^-2

Data/restraints/parameters

4390/0/311

Goodness-of-fit on F ^-2

1.038

Final R indices [I > 2sigma (I)]

R1=0.0443, wR2=0.1124

R indices (all data)

R1=0.0573, wR2=0.1222

Largest diff. peak and hole

0.232 and-0.172 e.A^-3