Skip to main content
. 2017 Jun 7;73(Pt 7):987–992. doi: 10.1107/S2056989017008301

Table 2. Experimental details.

Crystal data
Chemical formula C8H5FN2O2
M r 180.14
Crystal system, space group Monoclinic, P21/c
Temperature (K) 200
a, b, c (Å) 7.3036 (10), 7.2045 (10), 14.009 (2)
β (°) 94.736 (4)
V3) 734.61 (18)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.14
Crystal size (mm) 0.34 × 0.32 × 0.06
 
Data collection
Diffractometer Bruker APEXII CCD area detector
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.663, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 8386, 2142, 1687
R int 0.021
(sin θ/λ)max−1) 0.705
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.108, 1.05
No. of reflections 2142
No. of parameters 126
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.30, −0.21

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXT2014/4 (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), WinGX (Farrugia, 2012), DIAMOND (Brandenburg, 2006), GOLD (Chen et al., 2015), MOPAC (Stewart, 2016), CRYSTAL EXPLORER (Wolff, et al., 2012), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004).