Table 1 Crystal data and structure refinement for isomer 1B

Identification code

boly370_0 m

Empirical formula

C₁₆H₁₈N₄O₆S₂

Formula weight

426.46

Temperature

303(2) K

Wavelength

0.71073 Å

Crystal system

Monoclinic

Space group

C2/c

Unit cell dimensions

a = 26.9433(13) Å; α = 90°

b = 4.7668(2) Å; β = 100.926(2)°

c = 15.1750(7) Å; γ = 90°

Volume

1913.65(15) Å3

Z

4

Density (calculated)

1.480 Mg m⁻³

Absorption coefficient

0.320 mm⁻¹

F(000)

888

Crystal size

0.49 × 0.36 × 0.11 mm³

Theta range for data collection

2.87–28.31°

Index ranges

−35 <= h <= 35, −6 <= k <= 6, −18 <= l <= 20

Reflections collected

29,791

Independent reflections

2376 [R(int) = 0.0372]

Completeness to theta = 28.31°

99.7%

Absorption correction

Semi-empirical from equivalents

Max. and min. transmission

0.9656 and 0.8588

Refinement method

Full-matrix least-squares on F²

Data/restraints/parameters

2376/0/128

Goodness-of-fit on F²

1.064

Final R indices [I >2 sigma(I)]

R1 = 0.0538, wR2 = 0.1507

R indices (all data)

R1 = 0.0673, wR2 = 0.1618

Largest diff. peak and hole

0.335 and −0.357 e Å⁻³