Table 2. Experimental details.

Crystal data
Chemical formula	C12H6N4
M r	206.21
Crystal system, space group	Monoclinic, P21/c
Temperature (K)	173
a, b, c (Å)	22.5144 (5), 13.1601 (3), 13.2652 (3)
β (°)	93.4509 (11)
V (Å3)	3923.24 (15)
Z	16
Radiation type	Mo Kα
μ (mm−1)	0.09
Crystal size (mm)	0.40 × 0.33 × 0.29
Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2014 ▸)
T min, T max	0.696, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections	39169, 9671, 6997
R int	0.034
(sin θ/λ)max (Å−1)	0.667
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S	0.049, 0.140, 1.05
No. of reflections	9671
No. of parameters	578
H-atom treatment	H-atom parameters constrained
Δρmax, Δρmin (e Å−3)	0.29, −0.23

Computer programs: APEX2 and SAINT (Bruker, 2014 ▸), SHELXS97 and SHELXTL (Sheldrick, 2008 ▸), SHELXL2014 (Sheldrick, 2015 ▸), DIAMOND (Brandenburg, 2010 ▸), PLATON (Spek, 2009 ▸), and publCIF (Westrip, 2010 ▸).