Parameters measured | 2 | 4 |
Empirical formula | C12H8N4O | C14H14N4O, C2H8N, I3 |
Formula weight | 224.22 | 681.08 |
Crystal shape, color | Prism, colorless | Prism, colorless |
Temperature | 90 K | 120 K |
Radiation type | Mo Kα | Mo Kα |
Wavelength (Å) | 0.71073 | 0.71073 |
Crystal system | Monoclinic | Monoclinic |
Space group | C2/c | P21/n |
Unit cell dimensions | a = 5.2346 (5)Å | a = 10.5616 (10)Å |
b = 12.0314 (11)Å | b = 11.9639 (11)Å | |
c = 16.4648 (15)Å | c = 18.0399 (17)Å | |
β = 92.126 (1)˚ | β = 94.052 (1)˚ | |
Cell volume | 1036.23 (17) Å3 | 2273.7 (4) Å3 |
Z | 4 | 4 |
Calculated density | 1.437 g/cm3 | 1.99 g/cm3 |
Absorption coefficient | 0.098 mm−1 | 4.137 mm−1 |
F(000) | 464 | 1280 |
Crystal size(mm) | 0.30 × 0.30 × 0.20 | 0.40 × 0.30 × 0.20 |
T Theta range for data collection | 2.51˚ to 28.5˚ | 2.04˚ to 25.05˚ |
Limiting Indices | −7 ≤ h ≤ 6, | −12 ≤ h ≤ 12, |
−16 ≤ k ≤ 15, | −14 ≤ k ≤ 14, | |
−22 ≤ l ≤ 21 | −21 ≤ l ≤ 21 | |
Reflections | 1333/5951 | 21,235/4019 |
collected/unique | [R(int) = 0.017] | [R(int) = 0.021] |
Completeness to theta˚ | 99.90% | 99.90% |