Table 2 Crystal data and structure refinement for 4

Empirical formula

C24 H46 N O2 P S2

Formula weight

475.71

Temperature

130(2) K

Wavelength

71.073 pm

Crystal system

Orthorhombic

Space group

P2(1)2(1)2(1)

Unit cell dimensions

a = 1029.440(10) pm

α= 90°

b = 1366.64(2) pm

β= 90°

c = 1949.83(2) pm

δ = 90°

Volume

2.74316(6) nm3

Z

4

Density (calculated)

1.152 Mg/m3

Absorption coefficient

0.272 mm-1

F(000)

1040

Crystal size

0.5 × 0.4 × 0.3 mm3

Theta range for data collection

2.98 to 30.51°

Index ranges

−14 < =h < =14, -19 < =k < =19, -27 < =l < =27

Reflections collected

56268

Independent reflections

8360 [R(int) = 0.0375]

Completeness to theta = 30.51°

99.8%

Absorption correction

Semi-empirical from equivalents

Max. and min. transmission

1 and 0.98374

Refinement method

Full-matrix least-squares on F2

Data / restraints / parameters

8360 / 0 / 390

Goodness-of-fit on F2

0.997

Final R indices [I > 2sigma(I)]

R1 = 0.0348, wR2 = 0.0909

R indices (all data)

R1 = 0.0403, wR2 = 0.0925

Absolute structure parameter

0.01(5)

Largest diff. peak and hole

0.626 and −0.309 e.Å-3