| ETZ∙2TMA∙MeOH |
Empirical formula | C28H27NO15 |
Formula weight | 617.50 |
Temperature/K | 170.00 |
Crystal system | orthorhombic |
Space group | P212121 |
a/Å | 12.9863 (9) |
b/Å | 16.6603 (11) |
c/Å | 25.9260 (16) |
α/˚ | 90 |
β/˚ | 90 |
γ/˚ | 90 |
Volume/Å3 | 5609.2 (6) |
Z | 8 |
ρcalcg/cm3 | 1.462 |
μ/mm−1 | 0.660 |
F (000) | 2576.0 |
Crystal size/mm3 | 0.08 × 0.06 × 0.03 |
Radiation | GaKα (λ = 1.34138) |
2Θ range for data collection/˚ | 5.486 to 114.53 |
Index ranges | −16 ≤ h ≤ 15, −20 ≤ k ≤ 20, −31 ≤ l ≤ 32 |
Reflections collected | 42,349 |
Independent reflections | 11,301 [Rint = 0.0518, Rsigma = 0.0557] |
Data/restraints/parameters | 11,301/7/821 |
Goodness-of-fit on F2 | 1.044 |
Final R indexes [I ≥ 2σ (I)] | R1 = 0.0525, wR2 = 0.1223 |
Final R indexes [all data] | R1 = 0.0900, wR2 = 0.1462 |
Largest diff. peak/hole/e Å−3 | 0.21/−0.31 |
Flack parameter | 0.03 (11) |