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. 2023 May 12;8(Pt 5):x230409. doi: 10.1107/S2414314623004091

Table 2. Experimental details.

Crystal data
Chemical formula C9H10N4O
M r 190.21
Crystal system, space group Monoclinic, P21/c
Temperature (K) 150
a, b, c (Å) 9.7925 (3), 7.9648 (3), 11.8039 (4)
β (°) 113.553 (1)
V3) 843.95 (5)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.86
Crystal size (mm) 0.36 × 0.15 × 0.12
 
Data collection
Diffractometer Bruker D8 VENTURE PHOTON 3 CPAD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.84, 0.91
No. of measured, independent and observed [I > 2σ(I)] reflections 18079, 1657, 1626
R int 0.021
(sin θ/λ)max−1) 0.618
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.030, 0.080, 1.07
No. of reflections 1657
No. of parameters 131
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.24, −0.19

Computer programs: APEX4 and SAINT (Bruker, 2021), SHELXT (Sheldrick, 2015a ), SHELXL2018/1 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and SHELXTL (Sheldrick, 2008).