|
Crystal data
|
| Chemical formula |
C11H9N3OS |
C13H11N3OS |
|
M
r
|
263.33 |
257.31 |
| Crystal system, space group |
Monoclinic, P21/n
|
Triclinic, P1̄ |
| Temperature (K) |
160 (1) |
160 (1) |
|
a, b, c (Å) |
14.5546 (2), 4.9907 (5), 17.1813 (3) |
4.6908 (2), 9.2376 (3), 14.6613 (3) |
|
α, β, γ (°) |
90, 113.268 (2), 90 |
94.308 (2), 93.766 (2), 100.924 (3) |
|
V (Å3) |
1146.50 (12) |
619.95 (4) |
|
Z
|
4 |
2 |
| Radiation type |
Cu Kα (λ = 1.54184) |
Cu Kα (λ = 1.54184) |
|
μ (mm−1) |
4.10 |
2.25 |
|
ρ
Calc (g cm−3) |
1.526 |
1.378 |
| Crystal size (mm3) |
0.09 × 0.09 × 0.03 |
0.13 × 0.03 × 0.02 |
| |
|
Data collection
|
| Diffractometer |
XtalLab Synergy, Dualflex, Pilatus 200K diffractometer |
XtalLab Synergy, Dualflex, Pilatus 200K diffractometer |
| Absorption correction |
Analytical |
Analytical |
|
T
min, Tmax
|
0.745, 0.908 |
0.848, 0.960 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11 447, 2336, 2147 |
13 068, 2524, 2219 |
|
R
int
|
0.027 |
0.037 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.625 |
| |
|
Refinement
|
|
R[F2 > 2σ(F2)], wR(F2), S |
0.025, 0.069, 1.06 |
0.033, 0.089, 1.02 |
| No. of reflections |
2336 |
2524 |
| No. of parameters |
159 |
205 |
| H-atom treatment |
H-atom treated by a mixture of independent and constrained refinement |
H-atom treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.29, −0.23 |
0.30, −0.31 |
| CCDC no. |
2022218
|
2022219
|
