Table 2. Experimental details.
Crystal data | |
Chemical formula | C20H16N6 |
M r | 340.39 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 293 |
a, b, c (Å) | 9.3050 (5), 9.4479 (5), 19.5429 (9) |
β (°) | 99.205 (2) |
V (Å3) | 1695.94 (15) |
Z | 4 |
Radiation type | Mo Kα |
μ (mm−1) | 0.08 |
Crystal size (mm) | 0.40 × 0.39 × 0.18 |
Data collection | |
Diffractometer | Bruker D8 Venture/Photon 100 CMOS |
Absorption correction | Multi-scan (SADABS; Bruker, 2013 ▸) |
T min, T max | 0.666, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 28764, 3480, 2830 |
R int | 0.035 |
(sin θ/λ)max (Å−1) | 0.626 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.067, 0.160, 1.42 |
No. of reflections | 3480 |
No. of parameters | 236 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.24, −0.27 |