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. 2016 Mar 18;72(Pt 4):516–521. doi: 10.1107/S2056989016004291

Table 5. Experimental details.

Crystal data
Chemical formula C16H16N2O2S2
M r 332.43
Crystal system, space group Monoclinic, C2/c
Temperature (K) 100
a, b, c (Å) 20.7896 (10), 4.6965 (2), 32.5217 (13)
β (°) 95.004 (4)
V3) 3163.3 (2)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.35
Crystal size (mm) 0.25 × 0.15 × 0.07
 
Data collection
Diffractometer Agilent Xcalibur Eos Gemini
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2011)
T min, T max 0.87, 0.98
No. of measured, independent and observed [I > 2σ(I)] reflections 6979, 3270, 2595
R int 0.033
(sin θ/λ)max−1) 0.628
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.097, 1.06
No. of reflections 3270
No. of parameters 206
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.33, −0.24

Computer programs: CrysAlis PRO (Agilent, 2011), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006), publCIF (Westrip, 2010).