| Crystal data |
| Chemical formula |
C8H4F3NO4
|
C8H4F3NO4
|
|
M
r
|
235.12 |
235.12 |
| Crystal system, space group |
Orthorhombic, P
c
c
n
|
Monoclinic, P21/n
|
| Temperature (K) |
125 |
125 |
|
a, b, c (Å) |
12.1612 (17), 14.847 (2), 9.8265 (14) |
6.8986 (8), 17.240 (2), 7.6912 (9) |
| α, β, γ (°) |
90, 90, 90 |
90, 107.685 (2), 90 |
|
V (Å3) |
1774.2 (4) |
871.50 (18) |
|
Z
|
8 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.18 |
0.18 |
| Crystal size (mm) |
0.24 × 0.24 × 0.15 |
0.30 × 0.20 × 0.10 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2013 ▸) |
Multi-scan (TWINABS; Sheldrick, 2008a
▸) |
|
T
min, T
max
|
0.86, 0.97 |
0.89, 0.98 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
40170, 2727, 2064 |
4385, 2665, 2116 |
|
R
int
|
0.050 |
0.071 |
| (sin θ/λ)max (Å−1) |
0.716 |
0.715 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.039, 0.109, 1.04 |
0.048, 0.150, 1.05 |
| No. of reflections |
2727 |
2873 |
| No. of parameters |
148 |
150 |
| No. of restraints |
1 |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.46, −0.24 |
0.50, −0.36 |
