Table 1.
Data and structure refinement for ATNA.
| CCDC Code (Cambridge Crystallographic Data Centre) | 1953254 |
|---|---|
| Empirical formula | C34H24N2O2S2 |
| Formula weight | 556.67 |
| Temperature/K | 296(2) |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 8.6843(5) |
| b/Å | 11.8282(6) |
| c/Å | 13.5159(9) |
| α/° | 78.828(5) |
| β/° | 82.291(5) |
| γ/° | 86.223(4) |
| Volume/Å3 | 1348.59(14) |
| Z | 2 |
| ρcalcg/cm3 | 1.371 |
| μ/mm−1 | 0.233 |
| F(000) | 580.0 |
| Crystal size/mm3 | 0.22 × 0.17 × 0.12 |
| Radiation | MoKα (λ = 0.71073) |
| 2θ range for data collection/° | 5.942 to 58.364 |
| Index ranges | −11 ≤ h ≤ 7, −15 ≤ k ≤ 15, −17 ≤ l ≤ 18 |
| Reflections collected | 12,053 |
| Independent reflections | 6334 (Rint = 0.0338, Rsigma = 0.0553) |
| Data/restraints/parameters | 6334/0/361 |
| Goodness-of-fit on F2 | 1.031 |
| Final R indexes indexes (I>=2σ (I)) | R1 = 0.0538, wR2 = 0.1211 |
| Final R indexes (all data) | R1 = 0.1039, wR2 = 0.1544 |
| Largest diff. peak/hole / e Å−3 | 0.23/−0.27 |