| Identification and CCDC code | PYT3 1016195 |
|---|---|
| Empirical formula | C12 H9 N5 S |
| Formula weight | 255.30 |
| Temperature | 295.15 K |
| Wavelength | 0.71073 Å |
| Crystal system | Monoclinic |
| Space group | P21/c |
| Unit cell dimensions | a= 9.630(4)Å α=900 b=15.023(6) Å β=115.3210 c=9.022(4)Å γ=900 |
| Volume | 1179.8(8)A3 |
| Z | 4 |
| Calculated density | 1.437Mg/m3 |
| Absorption coefficient | 0.262mm-1 |
| F (000) | 528.0 |
| Crystal size | 0.25 × 0.15 × 0.12 |
| Theta range for data collection | 4.68 to 51deg |
| Limiting indices | -11 ≤ h ≤ 11, -18 ≤ k ≤ 18, -10 ≤ l ≤ 10 |
| Reflections collected / unique | 11408/2192 [R(int)=0.0157] |
| Completeness to theta | 92.2% |
| Absorption correction | none |
| Refinement method | Full matrix least squares on F^2 |
| Data / restraints / parameters | 2192/0/164 |
| Goodness-of-fit on F2 | 1.070 |
| Final R indices [I>2sigma(I)] | R1 = 0.0612, wR2 = 0.1105 |
| R indices (all data) | R1 = 0.1035, wR2 = 0.1216 |
| Absolute structure parameter | 0.8(2) |
| Extinction coefficient | 0.0414 (3) |
| Largest diff. peak and hole | 0.19/-0.21 e Å-3 |