Compound | 2 | 3 |
Empirical formula | C4H6N4OS | C5H7N3OS |
Formula weight | 158.19 | 157.20 |
Temperature | 200(2) K | 100(2) K |
Wavelength | 0.71073 Å | 0.71073 Å |
Crystal system | Triclinic | Orthorhombic |
Space group | P-1 | P n a 2(1) |
Unit cell dimensions | a = 4.1777(8) Å, | a = 5.5992(2) Å |
| b = 5.9538(11) Å | b = 11.3962(5) Å |
| c = 13.458(3) Å | c = 10.6473(5) Å |
| α = 92.759(6)˚ | α = 92.759(6)˚ |
| β = 90.813(6)˚ | β = 90.813(6)˚ |
| γ = 100.040(6)˚ | γ = 100.040(6)˚ |
Volume | 329.15(11) Å3 | 679.40(5) Å3 |
Z | 2 | 4 |
Density (calculated) | 1.596 Mg/m3 | 1.537 Mg/m3 |
Absorption coefficient | 0.421 mm−1 | 0.403 mm−1 |
F(000) | 164 | 328 |
Crystal size | 0.218 × 0.214 × 0.075 mm3 | 0.218 × 0.174 × 0.085 mm3 |
Theta range for data collection | 3.032 to 28.277˚ | 2.618 to 30.513˚ |
Index ranges | −5 <= h <= 5, −6 <= k <= 7, −17 <= l <= 17 | −8 <= h <= 6, −16 <= k <= 16, −11 <= l <= 15 |
Reflections collected | 4777 | 7595 |
Independent reflections | 1561 [R(int) = 0.0410] | 1757 [R(int) = 0.0319] |
Completeness to theta = 25.242˚ | 95.0% | 100.0% |
Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
Data/restraints/parameters | 1561/0/102 | 1757/1/95 |
Goodness-of-fit on F2 | 1.017 | 1.062 |
Final R indices [I > 2sigma(I)] | R1 = 0.0439, wR2 = 0.0917 | R1 = 0.0285, wR2 = 0.0676 |
R indices (all data) | R1 = 0.0774, wR2 = 0.1019 | R1 = 0.0325, wR2 = 0.0697 |
Largest diff. peak and hole | 0.323 and -0.236 e.Å−3 | 0.341 and -0.195 e.Å−3 |