Empirical formula | C31 H29 Cl N6 O8 |
Formula weight | 649.05 |
Temperature | 150(2) K |
Wavelength | 0.71073 Å |
Crystal system | Monoclinic |
Space group | C2/c |
Unit cell dimensions | a = 21.5885(3) Å, α = 90° |
b = 11.7485(3) Å, β = 110.790(1)° | |
c = 24.6939(6) Å, γ = 90° | |
Volume | 5855.4(2) Å3 |
Z | 8 |
Density (calculated) | 1.473 Mg/m3 |
Absorption coefficient | 0.195 mm-1 |
F(000) | 2704 |
Crystal size | 0.20 x 0.20 x 0.20 mm3 |
Theta range for data collection | 2.90 to 27.47°. |
Index ranges | -27<=h<=28, -14<=k<=15, -32<=l<=31 |
Reflections collected | 12065 |
Independent reflections | 6670 [R(int) = 0.0444] |
Completeness to θ = 27.47° | 99.60% |
Absorption correction | Empirical |
Max. and min. transmission | 0.9620 and 0.9620 |
Refinement method | Full-matrix least-squares on F2 |
Data / restraints / parameters | 6670 / 9 / 441 |
Goodness-of-fit on F2 | 1.035 |
Final R indices [I ≥ 2σ(I)] | R1 = 0.0514, wR2 = 0.1087 |
R indices (all data) | R1 = 0.0822, wR2 = 0.1231 |
Extinction coefficient | 0.0067(3) |
Largest diff. peak and hole | 0.245 and -0.454 e.Å-3 |