Crystal structure and charge density of 4-methylpyridine (C6H7N) at 120 K
- 1 July 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (1), 273-279
- https://doi.org/10.1063/1.449820
Abstract
4‐Methylpyridine (C6H7N) has been studied at 120 K by combined x‐ray and neutron diffraction. It crystallizes in the space group I41a: a=7.618(5) Å, c=18.635(10) Å, and Z=8. The crystal structure was solved by direct methods and refined to RF =0.059 (x‐ray data) and RF =0.035 (neutron data), respectively, after reducing the intensities of the meroedrically twinned crystals. The resulting X–N synthesis agrees well with the theoretically calculated (4‐31G+BF) dynamic electron deformation density.Keywords
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