Compound | 4-EtOH |
Empirical formula | C78H90O9N4 |
Formula weight | 1204.50 |
Crystal system | monoclinic |
Space group | P21/n |
a (Å) | 12.521(3) Å |
b (Å) | 21.738(6) Å |
c (Å) | 25.353(6) Å |
α (˚) | 90 |
β (˚) | 102.372(4) |
γ (˚) | 90 |
Volume (Å3) | 6741(3) |
Z | 4 |
T (K) | 296(2) |
Absorption coefficient (mm−1) | 0.077 |
Density (calcd) (g/cm3) | 1.187 |
F(000) | 2580.0 |
Reflections collected | 41,890 |
Independent reflections | 15,362 |
R(int) | 0.1015 |
Data/restraints/parameters | 15362/3/830 |
Final R1a, wR2b [I ³ 2σ (I)] | 0.1064, 0.2836 |
R1a, wR2b (all data) | 0.2704, 0.3961 |
GoFc | 0.956 |
Final diff. features (e/Å3) | 0.770, −0.399 |