Parameters | Â |
---|---|
Empirical formula | C28 H26 N2 O2 S2 |
Formula weight | 486.63 |
Temperature | 100 (2) °K |
Wave length | 0.71073Â Ã… |
Crystal system, | Triclinic, |
Space group | P-1 |
Unit cell dimensions | a=9.9685 (8) Ã… |
b=10.1382 (8) Ã… | |
c=13.3220 (11) Ã… | |
alpha=101.018 (2)° | |
beta=94.480 (2)° | |
gamma=107.207 (2)° | |
Volume | 1249.31 (17) A-3 |
Z | 2 |
Calculated density | 1.294Â Mg/m-3 |
Absorption coefficient | 0.241Â mm-1 |
F (000) | 512 |
Crystal size | 0.37 x 0.34 x 0.15Â 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 |