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. 2020 Nov 24;76(Pt 12):1859–1862. doi: 10.1107/S2056989020015303

Table 2. Experimental details.

Crystal data
Chemical formula C12H10N2
M r 182.22
Crystal system, space group Monoclinic, P21/n
Temperature (K) 296
a, b, c (Å) 7.4591 (7), 5.5045 (6), 11.7803 (12)
β (°) 99.638 (5)
V3) 476.86 (8)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.08
Crystal size (mm) 0.18 × 0.12 × 0.06
 
Data collection
Diffractometer Bruker Nonius KappaCCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.989, 0.995
No. of measured, independent and observed [I > 2σ(I)] reflections 2410, 836, 587
R int 0.034
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.050, 0.137, 1.07
No. of reflections 836
No. of parameters 84
H-atom treatment All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.13, −0.16

Computer programs: COLLECT (Nonius, 1988), HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).