| Crystal data |
| Chemical formula |
C8H3ClF3NO4
|
C8H4ClF3N2O3
|
|
M
r
|
269.56 |
268.58 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/c
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
4.7297 (10), 7.8993 (16), 13.044 (3) |
8.3012 (12), 28.230 (4), 9.1522 (14) |
| α, β, γ (°) |
91.57 (3), 96.51 (3), 104.79 (3) |
90, 110.424 (3), 90 |
|
V (Å3) |
467.36 (18) |
2009.9 (5) |
|
Z
|
2 |
8 |
| Radiation type |
Synchrotron, λ = 0.6199 Å |
Mo Kα |
| μ (mm−1) |
0.31 |
0.42 |
| Crystal size (mm) |
0.33 × 0.20 × 0.04 |
0.05 × 0.02 × 0.01 |
| |
| Data collection |
| Diffractometer |
P11 beamline at Petra III with Pilatus 6M detector (Kraft et al., 2009 ▸) |
Bruker Kappa Mach3 APEXII |
| Absorption correction |
– |
Gaussian (SADABS; Bruker, 2012 ▸) |
|
T
min, T
max
|
– |
0.989, 0.996 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
9797, 2834, 2766 |
64252, 8316, 5593 |
|
R
int
|
0.019 |
0.080 |
| (sin θ/λ)max (Å−1) |
0.730 |
0.793 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.030, 0.082, 1.05 |
0.056, 0.136, 1.04 |
| No. of reflections |
2834 |
8316 |
| No. of parameters |
158 |
329 |
| No. of restraints |
0 |
121 |
| 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) |
0.64, −0.43 |
0.79, −0.59 |
