| Crystal data |
| Chemical formula |
C10H8N6O4
|
C14H16N6O4
|
|
M
r
|
276.2 |
332.3 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/n
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
5.4293 (6), 5.5678 (6), 10.4945 (12) |
11.5875 (19), 5.1485 (8), 14.327 (2) |
| α, β, γ (°) |
101.508 (3), 104.544 (3), 97.057 (3) |
90, 108.496 (5), 90 |
|
V (Å3) |
295.86 (6) |
810.6 (2) |
|
Z
|
1 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.12 |
0.10 |
| Crystal size (mm) |
0.65 × 0.55 × 0.25 |
0.65 × 0.25 × 0.08 |
| |
| Data collection |
| Diffractometer |
Bruker Kappa APEXII CCD |
Bruker Kappa APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2013 ▸) |
Multi-scan (SADABS; Bruker, 2013 ▸) |
|
T
min, T
max
|
0.92, 0.97 |
0.97, 0.99 |
| No. of measured, independent and observed [I > 3σ(I)] reflections |
15989, 2182, 1983 |
17268, 1781, 1211 |
|
R
int
|
0.037 |
0.043 |
| (sin θ/λ)max (Å−1) |
0.764 |
0.662 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.034, 0.056, 3.22 |
0.042, 0.048, 2.15 |
| No. of reflections |
2182 |
1781 |
| No. of parameters |
91 |
109 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.46, −0.23 |
0.26, −0.23 |
