| Crystal data |
| Chemical formula |
C6H6IN |
|
M
r
|
219.02 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
200 |
|
a, b, c (Å) |
5.0748 (3), 12.9872 (8), 20.6243 (12) |
|
V (Å3) |
1359.29 (14) |
|
Z
|
8 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
4.60 |
| Crystal size (mm) |
0.30 × 0.29 × 0.22 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Quest |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.280, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
3508, 3379, 3094 |
|
R
int
|
0.025 |
| (sin θ/λ)max (Å−1) |
0.667 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.048, 0.079, 1.25 |
| No. of reflections |
3379 |
| No. of parameters |
158 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.96, −1.04 |
| Absolute structure |
Refined as an inversion twin |
| Absolute structure parameter |
0.44 (9) |
