Abstract
The title compound N,N,N',N'-tetra-methyl-ethanedi-amine, C6H16N2, is a bidentate amine ligand commonly used in organolithium chemistry for deaggregation. Crystals were grown at 243 K from n-pentane solution. The complete mol-ecule is generated by a crystallographic center of symmetry and the conformation of the di-amine is anti-periplanar. To investigate the inter-molecular inter-actions, a Hirshfeld surface analysis was performed. It showed that H⋯H (van der Waals) inter-actions dominate with a contact percentage of 92.3%.
Highlights
Compound 1 crystallizes from n-pentane solution at 243 K in the monoclinic crystal system in space group P21/c
The ethylene fragment is arranged in a staggered conformation where the nitrogen atoms are arranged in an antiperiplanar arrangement with N1—C3—C3i—N1i [symmetry code: (i) Àx, 1 À y, 1 À z] = 180.0 by symmetry
A quantum chemical geometry optimization was performed at the M062X/6-31+G(d,p) (Walker et al, 2013) theory level using Gaussian 16 (Frisch et al, 2016)
Summary
Compound 1 crystallizes from n-pentane solution at 243 K in the monoclinic crystal system in space group P21/c. The conformations of the C1—N1—C3—C3i and C2—N1—C3— C3i groupings are anti [torsion angle = 167.33 (6)] and gauche [–71.17 (8)], respectively. A quantum chemical geometry optimization was performed at the M062X/6-31+G(d,p) (Walker et al, 2013) theory level using Gaussian 16 (Frisch et al, 2016). Crystal data Chemical formula Mr Crystal system, space group Temperature (K) a, b, c (A ) () V (A 3) Z Radiation type (mmÀ1) Crystal size (mm). C6H16N2 116.21 Monoclinic, P21/c 100 5.6987 (13), 8.311 (2), 8.453 (2) 106.954 (9) 382.92 (18) 2 Mo K 0.06 0.56 Â 0.35 Â 0.30
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