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Hydrogen atoms of the N H groups were found from Fourier difference map and treated with riding model.
All carbon hydrogens were positioned geometrically and refined by a riding model with Uiso 1.2 times that of attached atoms.
All carbon hydrogens were positioned geometrically and refined by a riding model with Uiso 1.2 (1.5 for methyl groups) times that of attached atoms.
N- and O- bound hydrogen atoms were located from the difference Fourier map, and were refined with a riding model with Uiso(H) = 1.2 or 1.5 Ueq(N, O).
All the hydrogen atoms were located in a difference Fourier synthesis, placed at calculated positions and then, included in the structure factor calculation in a riding model using SHELXL-97 defaults with the exception of the hydrogen atoms bonded to hetero atoms, which were refined freely.
The H atoms were refined in isotropic approximation in riding model with the Uiso(H) parameters equal to 1.2 Ueq(C, N) and 1.5 Ueq(O), where U C, N, O) are respectively the equivalent thermal parameters of the carbon, nitrogen and oxygen atoms to which corresponding H atoms are attached.
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Thus, future researches should be conducted in real traffic conditions, in line with the naturalistic study carried out in [30] or [31], aiming notably at contributing to the development of a riding behaviour model.
The riding hydrogen model is widely used in refining small-molecule X-ray diffraction data.
As stated above, the riding hydrogen model can include constraints for isotropic hydrogen displacement parameters.
The temperature dependence of hydrogen U iso and parent U eq in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations.
All C H hydrogen positions were calculated in the idealized positions by using a riding atom model after the anisotropic refinement of all non-hydrogen atoms of the structure.
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