| Crystal data |
| Chemical formula |
C6H6O4
|
|
M
r
|
142.11 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
120 |
|
a, b, c (Å) |
3.7474 (2), 11.6254 (6), 13.7771 (8) |
| α, β, γ (°) |
68.407 (5), 85.779 (4), 89.843 (4) |
|
V (Å3) |
556.37 (6) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.27 |
| Crystal size (mm) |
0.07 × 0.05 × 0.02 |
| |
| Data collection |
| Diffractometer |
XtalLAB PRO MM007, PILATUS3 R 200K |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2023 ▸) |
|
Tmin, Tmax
|
0.927, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8096, 2185, 1842 |
|
R
int
|
0.063 |
| (sin θ/λ)max (Å−1) |
0.630 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.045, 0.133, 1.09 |
| No. of reflections |
2185 |
| No. of parameters |
205 |
| No. of restraints |
8 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.28, −0.34 |
