Table 2. Experimental details.
Crystal data | |
Chemical formula | C10H13N5 |
M r | 203.25 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 446 |
a, b, c (Å) | 10.7335 (9), 12.4005 (10), 7.9206 (6) |
β (°) | 93.654 (4) |
V (Å3) | 1052.09 (15) |
Z | 4 |
Radiation type | Mo Kα |
μ (mm−1) | 0.08 |
Crystal size (mm) | 0.18 × 0.16 × 0.15 |
Data collection | |
Diffractometer | Bruker SMART APEX CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 1998 ▸) |
No. of measured, independent and observed [I > 2σ(I)] reflections | 12900, 1855, 1452 |
R int | 0.034 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.050, 0.180, 1.16 |
No. of reflections | 1855 |
No. of parameters | 136 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.21, −0.28 |