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. 2022 Mar 29;7(Pt 3):x220304. doi: 10.1107/S2414314622003042

Table 2. Experimental details.

Crystal data
Chemical formula C12H10N2·C8H8O4
M r 350.36
Crystal system, space group Monoclinic, P21/c
Temperature (K) 90
a, b, c (Å) 9.1486 (5), 9.2114 (5), 20.3429 (12)
β (°) 98.416 (1)
V3) 1695.86 (16)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.54 × 0.22 × 0.02
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.648, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 33598, 5958, 4683
R int 0.084
(sin θ/λ)max−1) 0.748
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.131, 1.03
No. of reflections 5958
No. of parameters 245
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.40, −0.26

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT2018/2 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick 2015b ), and OLEX2 (Dolomanov et al., 2009).