| Crystal data |
| Chemical formula |
C14H8Br3N3O2
|
|
M
r
|
489.96 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
13.8678 (5), 13.5442 (5), 8.3017 (3) |
|
V (Å3) |
1559.29 (10) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
7.77 |
| Crystal size (mm) |
0.31 × 0.14 × 0.08 |
| |
| Data collection |
| Diffractometer |
Bruker D8 QUEST, Photon III detector |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.044, 0.110 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
75835, 7370, 5962 |
|
R
int
|
0.057 |
| (sin θ/λ)max (Å−1) |
0.826 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.085, 1.02 |
| No. of reflections |
7370 |
| No. of parameters |
199 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.41, −0.97 |
| Absolute structure |
Flack parameter determined using 2437 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸). |
| Absolute structure parameter |
0.003 (5) |
