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. 2015 Apr 11;71(Pt 5):476–478. doi: 10.1107/S2056989015006787

Table 2. Experimental details.

Crystal data
Chemical formula C4H7N4O+C7H7O3S
M r 298.33
Crystal system, space group Monoclinic, C2/c
Temperature (K) 296
a, b, c () 30.8628(7), 6.5559(2), 13.1565(3)
() 96.428(1)
V (3) 2645.27(12)
Z 8
Radiation type Mo K
(mm1) 0.27
Crystal size (mm) 0.30 0.20 0.20
 
Data collection
Diffractometer Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2004)
T min, T max 0.925, 0.949
No. of measured, independent and observed [I > 2(I)] reflections 14972, 3580, 2986
R int 0.022
(sin /)max (1) 0.687
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.037, 0.109, 1.06
No. of reflections 3580
No. of parameters 182
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.31, 0.25

Computer programs: APEX2 and SAINT (Bruker, 2004), SHELXS97 and SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009), Mercury (Macrae et al., 2008) and publCIF (Westrip, 2010).