Table 2.
The crystallographic data and structure refinement parameters of compound 3f.
| Empirical formula | C27 H18 Cl2 N4 |
| Formula weight | 469.35 |
| Temperature | 293(2) K |
| Wavelength | 0.71073 Å |
| Crystal system, space group | Triclinic, P-1 |
| Unit cell dimensions | a = 9.9421(5) Å, α = 67.248(2)°. |
| b = 10.9553(5) A, β = 78.530(2)°. | |
| c = 11.5126(5) A, γ = 89.875(2)°. | |
| Volume | 1129.39(9) A3 |
| Z | 2 |
| Calculated density | 1.380 Mg/m3 |
| Absorption coefficient | 0.311 mm−1 |
| F(000) | 484 |
| Crystal size | 0.35 × 0.30 × 0.25 mm |
| Theta range for data collection | 1.96 to 25.00°. |
| Limiting indices | −11 ≤ h ≤ 11, −12 ≤ k ≤ 12, −13 ≤ l ≤ 13 |
| Reflections collected/unique | 19503/3929 [R(int) = 0.0276] |
| Completeness to theta = 25.00 | 98.8% |
| Absorption correction | Semiempirical from equivalents |
| Max. and min. transmission | 0.9635 and 0.8623 |
| Refinement method | Full-matrix least squares on F 2 |
| Data/restraints/parameters | 3929/6/308 |
| Goodness-of-fit on F 2 | 1.200 |
| Final R indices [I > 2 sigma(I)] | R 1 = 0.0569, wR 2 = 0.1944 |
| R indices (all data) | R 1 = 0.0712, wR 2 = 0.2074 |
| Largest diff. peak and hole | 0.383 and −0.385 e·A−3 |