|
Compound
|
2
|
|
Empirical formula
|
C18H18N8O3
|
|
Formula weight
|
394.40
|
|
Temperature
|
297(2) K
|
|
Wavelength
|
0.71073 Å
|
|
Crystal system, space group
|
Monoclinic, P21/c
|
|
Unit cell dimensions
|
a = 15.0902(17) Å, α = 90º
|
|
b = 16.7301(18) Å, β = 99.260(10)º
|
|
c = 7.7390(8) Å, γ = 90º
|
|
Volume
|
1928.3(4) Å3
|
|
Z, calculated density
|
4, 1.359 Mg/m3
|
|
Absorption coefficient
|
0.098 mm−1
|
|
F(000)
|
824
|
|
Crystal size
|
0.06 × 0.08 × 0.54 mm
|
|
θ range for data collection
|
2.74–26.00º
|
|
Limiting indices
|
−18 ≤ h ≤ 18, −13 ≤ k ≤ 20, −5 ≤ l ≤ 9
|
|
Reflections collected/unique
|
7,039/3,796 [R
int = 0.0322]
|
|
Completeness to θ = 26.00
|
99.9 %
|
|
Refinement method
|
Full-matrix least squares on F
2
|
|
Data/restraints/parameters
|
3,796/0/262
|
|
Goodness-of-fit on F
2
|
0.844
|
|
Final R indices [I > 2σ(I)]
|
R
1 = 0.0380, wR2 = 0.0652
|
|
R indices (all data)
|
R
1 = 0.1206, wR2 = 0.0786
|
|
Largest difference peak and hole
|
0.115 and −0.111 e A−3
|