Charge Density
نویسنده
چکیده
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 (UOBS — t/TLS) 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.
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