Empirical Formula | C13H12ClN3O4 | |
Formula weight | 309.71 | |
Temperature | 294 K | |
Wavelength | 0.71073 Å | |
Crystal system, space group | MONOCLINICP21/n | |
Unit cell dimensions | a = 15.00134(1) Å | α = 90.000˚ |
b = 6.4361(4) Å | β = 116.157(1)˚ | |
c = 15.23156(10) Å | ν = 90.000˚ | |
Volume | 1320.00 A3 | |
Z, Calculated density | 4, 1.558 Mg/m3 | |
Absorption coefficient | 0.310 mm−1 | |
F(000) | 640 | |
Crystal size | 0.31 × 0.24 × 0.15 mm3 | |
Theta range | 2.5 to 28.313 deg. | |
Limiting indices | −10 ≤ h ≤ 9, -12 ≤ k ≤ 12, | |
−10 ≤ l ≤ 10 | ||
Reflections collected | 5459/2361 [R(int) = 0.035] | |
Completeness to θ = 28.5˚ | 99% | |
Refinement method | Full-matrix least-squares on F2 | |
Data/restraints/parameters | 2451/0/168 | |
Goodness-of-fit on F^2 | 1.048 | |
Final R indices | R1 = 0.0561, wR2 = 0.1677 | |
R indices (all data) | R1 = 0.0561, wR2 = 0.1677 | |
Largest diff. peak and hole | 0.204 and −262e∙A−3 |