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. 2022 Jan 1;78(Pt 1):80–83. doi: 10.1107/S2056989021013359

Table 2. Experimental details.

Crystal data
Chemical formula C8H4F5NO
M r 225.12
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 14.4934 (5), 5.8247 (2), 9.7836 (3)
β (°) 90.870 (2)
V3) 825.83 (5)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.20
Crystal size (mm) 0.2 × 0.15 × 0.06
 
Data collection
Diffractometer Bruker KAPPA APEXII area-detector diffractometer
Absorption correction Multi-scan (SADABS; Bruker, 2008)
T min, T max 0.888, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 10007, 2394, 1868
R int 0.032
(sin θ/λ)max−1) 0.703
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.036, 0.101, 1.02
No. of reflections 2394
No. of parameters 148
H-atom treatment Only H-atom coordinates refined
Δρmax, Δρmin (e Å−3) 0.41, −0.22

Computer programs: APEX2 and SAINT (Bruker, 2008), SHELXS (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).