Charge Density Study on Bullvalene (C1010)

Abstract

Low-temperature single-crystal neutron and X-ray diffraction data were collected for bullvalene (Figure 1). X —N Fourier and multipole static deformation electron density maps were calculated and compared. Atomic mean-square-displacement parameters were analysed in the framework of the rigid-body motion model and the residual amplitudes (UOBSTLS) were graphically interpreted. The preliminary results presented here reveal either a bias in the X-ray anisotropic displacement parameters (ADPs) due to improper modelling of the electron density or unresolved errors in the neutron data. © 1993, Walter de Gruyter. All rights reserved.