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. 2016 Jan 30;72(Pt 2):269–272. doi: 10.1107/S2056989016000992

Table 2. Experimental details.

Crystal data
Chemical formula C18H20N4O2S2
M r 388.5
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 15.2925 (2), 10.0745 (1), 11.9726 (1)
β (°) 93.413 (1)
V3) 1841.28 (3)
Z 4
Radiation type Cu Kα
μ (mm−1) 2.80
Crystal size (mm) 0.70 × 0.51 × 0.41
 
Data collection
Diffractometer Agilent Xcalibur Ruby Gemini
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2014)
T min, T max 0.225, 0.315
No. of measured, independent and observed [I > 2σ(I)] reflections 13494, 3545, 3401
R int 0.026
(sin θ/λ)max−1) 0.612
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.113, 1.04
No. of reflections 3494
No. of parameters 230
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.95, −0.65

Computer programs: CrysAlis CCD and CrysAlis RED (Oxford Diffraction, 2006), SHELXS97 and SHELXL97 (Sheldrick, 2008), ORTEP-3 for Windows and WinGX (Farrugia, 2012), Mercury (Macrae et al., 2008) and publCIF (Westrip, 2010).