cell parameter | Crystal data |
formula | C39H54F2N8O12 |
CCDC | 2,256,588 |
relative molecular mass | 864.90 |
temperature/K | 170.00 |
crystal system | monoclinic |
space group | C2/c |
a/Å | 24.615(4) |
b/Å | 7.1329(12) |
c/Å | 24.231(4) |
α/˚ | 90 |
β/˚ | 93.963(7) |
γ/˚ | 90 |
Volume/Å3 | 4244.3(13) |
Z | 4 |
ρcalcg/cm3 | 1.354 |
μ/mm−1 | 0.574 |
F(000) | 1832.0 |
Crystal size/mm3 | 0.16 × 0.05 × 0.02 |
Radiation | GaKα (λ = 1.34139) |
2Θ range for data collection/˚ | 6.262 to 121.492 |
Index ranges | −32 ≤ h ≤ 32, −9 ≤ k ≤ 9, −31 ≤ l ≤ 31 |
Reflections collected | 21,952 |
Independent reflections | 4818 [Rint = 0.0595, Rsigma = 0.0598] |
Data/restraints/parameters | 4818/29/299 |
Goodness-of-fit on F2 | 1.097 |
Final R indexes [I ≥ 2σ (I)] | R1 = 0.0860, wR2 = 0.2581 |
Final R indexes [all data] | R1 = 0.1029, wR2 = 0.2820 |
Largest diff. peak/hole/Å−3 | 0.71/−0.65 |