Table 3. Experimental details.
| HL1 | HL2 | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C11H10N4O | C11H10N4O |
| M r | 214.23 | 214.23 |
| Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c |
| Temperature (K) | 153 | 293 |
| a, b, c (Å) | 4.1527 (4), 20.4629 (18), 12.0106 (11) | 13.8564 (14), 11.1841 (11), 6.9122 (10) |
| β (°) | 91.461 (11) | 104.356 (14) |
| V (Å3) | 1020.28 (16) | 1037.7 (2) |
| Z | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 0.10 | 0.09 |
| Crystal size (mm) | 0.50 × 0.40 × 0.35 | 0.38 × 0.30 × 0.19 |
| Data collection | ||
| Diffractometer | Stoe IPDS 1 | Stoe AED2 four-circle |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 7822, 1958, 1548 | 4132, 1937, 1198 |
| R int | 0.035 | 0.032 |
| (sin θ/λ)max (Å−1) | 0.615 | 0.605 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.032, 0.088, 1.03 | 0.054, 0.127, 1.10 |
| No. of reflections | 1958 | 1937 |
| No. of parameters | 149 | 150 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.17, −0.17 | 0.17, −0.16 |