参数 | 化合物1 | 化合物2a |
经验分子式 | C8H8Cl0N4OS | C11H12N4O2S |
相对分子质量(g/mol) | 208.24 | 264.31 |
测试温度/K | 293(2) | 293(2) |
辐射波长λ/nm | 1.54184 | 1.54184 |
晶系 | 单斜 | 正交 |
空间群 | P21/c | Pbca |
晶胞参数a/nm | 1.36915(15) | 0.76084(2) |
b/nm | 0.59888(5) | 1.44068(5) |
c/nm | 1.19513(14) | 2.15001(8) |
α/˚ | 90.00 | 90.00 |
β/˚ | 114.343(13) | 90.00 |
γ/˚ | 90.00 | 90.00 |
体积V/nm3 | 0.89283(16) | 2.35668(13) |
Z值 | 4 | 8 |
计算密度/(g/cm3) | 1.549 | 1.186 |
吸收系数μ (CuKa)/mm−1 | 0.331 | 0.308 |
单胞中电子数目F(000) | 432 | 138 |
晶体尺寸/mm3 | 0.17 × 0.18 × 0.20 | 0.16 × 0.19 × 0.20 |
扫描收集范q/˚ | 3.27 ~ 29.53 | 4.11 ~ 73.70 |
极限指数 | -18 ≤ h ≤ 15 | -9 ≤ h ≤ 3 |
-8 ≤ k ≤ 8 | -17 ≤ k ≤ 16 | |
-12 ≤ l ≤ 15 | -18 ≤ l ≤ 26 | |
最终偏离因子[I > 2σ (I)] | R1 = 0.0393 | 0.0501 |
Rw = 0.0893 | 0.1355 | |
偏离因子(全部) | R1 = 0.0536 | 0.0569 |
wR2 = 0.0978 | 0.1411 |