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. 2023 May 12;79(Pt 6):534–537. doi: 10.1107/S2056989023003961

Table 3. Experimental details.

  I II
Crystal data
Chemical formula C13H10N2O C13H10N2O
M r 210.23 210.23
Crystal system, space group Monoclinic, C2/c Orthorhombic, P b c a
Temperature (K) 193 193
a, b, c (Å) 18.0187 (9), 6.4455 (3), 18.7315 (10) 13.7925 (3), 7.2652 (1), 19.7956 (4)
α, β, γ (°) 90, 111.181 (3), 90 90, 90, 90
V3) 2028.50 (18) 1983.62 (6)
Z 8 8
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.09 0.09
Crystal size (mm) 0.51 × 0.23 × 0.14 0.37 × 0.33 × 0.19
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.699, 0.746 0.712, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 9328, 2350, 1956 34068, 2479, 2203
R int 0.031 0.036
(sin θ/λ)max−1) 0.651 0.668
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.104, 1.07 0.039, 0.099, 1.02
No. of reflections 2350 2479
No. of parameters 145 145
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.18, −0.23 0.25, −0.38

Computer programs: APEX2 and SAINT (Bruker, 2012), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).