| Crystal data deposition no. |
CCDC no. 2203408 |
CCDC no. 2203466 |
| Chemical formula |
C22H16N4O |
C22H19N5O |
| Molecular weight |
352.39 g mol−1
|
369.42 g mol−1
|
| Crystal system, space group |
Tetragonal, I41/a
|
Tetragonal, I41/a
|
| Temperature (K) |
100 |
101 |
|
a, b, c (Å) |
28.496(2), 28.496(2), 10.1953(2) |
22.861(2), 22.861(2), 14.185(2) |
|
α, β, γ (°) |
90, 90, 90 |
90, 90, 90 |
|
V (Å3) |
8279.0 (17) |
7413.4(17) |
|
Z
|
16 |
16 |
| Radiation type |
Cu Kα (λ = 1.54178) |
Cu Kα (λ = 1.54178) |
|
μ (mm−1) |
0.577 |
0.682 |
| Crystal size (mm) |
0.45 × 0.35 × 0.2 |
0.18 × 0.12 × 0.12 |
|
D
calc (g cm−3) |
1.131 |
1.324 |
| Diffractometer |
Bruker Apex III CCD |
Bruker Apex III CCD |
| Absorption correction |
Multiscan (SADABS; Bruker) |
Multiscan (SADABS; Bruker) |
|
T
min, Tmax
|
0.630, 0.753 |
0.607,0.753 |
| 2θ range for data collection/° |
9.212 to 136.642 |
7.334 to 136.68 |
| Reflections collected |
126 607 |
76 619 |
| Independent reflections |
3782 |
3383 |
|
R
int, Rsigma
|
0.0660, 0.0196 |
0.0823, 0.0235 |
|
R[F2 > 2σ(F2), wR(F2)] |
0.0639, 0.1999 |
0.0466, 0.1229 |
| Data completeness |
0.994 |
0.994 |
|
θ (theta)max
|
68.321 |
68.340 |
| Goodness-of-fit on F2 (S) |
1.075 |
1.084 |
