| Crystal data |
| Chemical formula |
C12H10INO2S |
C12H8F2INO2S |
|
M
r
|
359.17 |
395.15 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
298 |
298 |
|
a, b, c (Å) |
8.3648 (4), 9.8537 (4), 15.3923 (8) |
8.2688 (5), 8.5178 (5), 10.4329 (7) |
| α, β, γ (°) |
90, 90.955 (2), 90 |
81.291 (2), 80.503 (2), 68.383 (2) |
|
V (Å3) |
1268.52 (10) |
670.47 (7) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Cu Kα |
| μ (mm−1) |
2.68 |
20.44 |
| Crystal size (mm) |
0.35 × 0.25 × 0.08 |
0.22 × 0.10 × 0.05 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Venture Diffractometer |
Bruker D8 Venture Diffractometer |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.672, 0.971 |
0.240, 0.521 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
29284, 2591, 2386 |
14553, 2476, 2367 |
|
R
int
|
0.049 |
0.062 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.605 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.027, 0.069, 1.09 |
0.072, 0.203, 1.14 |
| No. of reflections |
2591 |
2476 |
| No. of parameters |
155 |
173 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.54, −0.56 |
1.66, −0.95 |
