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Crystallographic data for la: C13H13N 3, Mr, 211.26, colourless block, 0.40×0.15×0. 05 mm3, orthorhombic, space group P21212 1 (no. 19, 0, 5.6280(3) b= 10.6490(8) c, 17.850(4) Å, V= 1069.8(1) Å3, Z=4, ρcald, 1.312 gcm-3, F 000, 448, MoKa radiation, λ, 0.71073 Å, T= 150(2) K, 2θmax, 49.5°, 7425 reflections collected, 1827 unique (Rint, 0.089, Final GooF, 1.16, R, 0.064, wR=0.106, R indices based on 1544 reflections with I>2σI, refinement on F 2, 198 parameters. Lorentzian polarisation and absorption corrections applied, μ, 0.081 mm-1. All H atoms were located in electrondensity maps and were refined isotropically. Crystal data for 1b: C13H13N3, Mr, 211.26, colourless block, 0.35
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Different computational methods were tested and compared on a pyrrole-halide model system to establish the best functional and basis sets to be used
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Different computational methods were tested and compared on a pyrrole-halide model system to establish the best functional and basis sets to be used.
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