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 |