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The width of the dimethylamino substituted ATOTA- core present in 5a was calculated by DFT on the B3LYP/6-31G* level to be 16.2 ̊ (including vdW radius, in good, agreement with the distances found in the single crystal data of 2,6,10-tris(N-pyrrolidinyl)trioxatriangulenium hexafluorophosphate; see ref 12
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The mathematical expression of Friedel s rule is |F(h,k,l)| = |F( - h, - k, - l)|, where F is the structure factor.
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The mathematical expression of Friedel s rule is |F(h,k,l)| = |F( - h, - k, - l)|, where F is the structure factor.
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36
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65249169901
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The Debye, Waller factor (DWF) describes the attenuation of X-ray scattering caused by thermal displacements of the molecules/atoms within a crystal. The intensity of the diffracted X-rays from, a crystal is proportional to the DWF. The general mathematical expression of the DWF as a function of the rootmean-square displacements away from, the equilibrium position of die atoms along each of the Cartesian, coordinates (σx, σyand σz) in a crystal is DWF, exp(, σx2Qx2) exp(, σy2 Qy2) exp(- σz2 Qz2, In the case of the 5a·PF6 and 5b·PF6 Langmuir films, the out-of-plane σz-values are 2.6 and 2.7 ̊-1 respectively. Theses values without applying in-plane smearing result in I{02}/I{10) ratios around one for bot
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And the roughness description is taken from Nevot, L.; Croce, P. Rev. Phys. Appl. 1980, 75, 761-779.
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