Simultaneous variation of multipole parameters and Gram–Charlier coefficients in a charge-density study of tetrafluoroterephthalonitrile based on X-ray and neutron data

Sørensen, H.O.; Stewart, R.F.; McIntyre, G.J.; Larsen, S.

doi:10.1107/S0108767303018713

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 8
The negative Laplacian [ $[-\nabla^2\rho(r)]$ ] for a TFT molecule from the X2 refinement. (a) In the mean molecular plane, (b) plane perpendicular to (a) through the C1—C3—N axis. (c)–(e) The Laplacian around the F atom, (c) in the same plane as (a) but with the bond F—C2 placed horizontally, (d) perpendicular to the F—C2 bond through F, and (e) moved 0.4 Å out along the F—C2 bond. The contour levels are drawn at $[\pm 2^{n-1}\times0.125]$ e Å⁻⁵, n = 1 to 11, and the maximum contour is drawn at ±192 e Å⁻⁵.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 59| Part 6| October 2003| Pages 540-550

doi:10.1107/S0108767303018713

Follow Acta Cryst. A

Search term		doi		Advanced search
Author		volume	page