Open AccessElectron density study of 2 H ‐chromene‐2‐thione
Author(s) -
Munshi Parthapratim,
Guru Row T. N.
Publication year - 2002
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
eISSN - 1600-5740
pISSN - 0108-7681
DOI - 10.1107/s0108768102018712
Subject(s) - dipole , moment (physics) , charge density , electron density , atom (system on chip) , electron , diffraction , lambda , physics , resolution (logic) , atomic physics , crystal (programming language) , fourier transform , chemistry , crystallography , optics , nuclear physics , quantum mechanics , programming language , artificial intelligence , computer science , embedded system
The charge‐density distribution in 2 H ‐chromene‐2‐thione (2‐thiocoumarin), C 9 H 6 OS, has been determined from X‐ray diffraction data measured at 90 K using a CCD detector, to a resolution of sinθ/λ < 1.08 Å −1 . A multipolar‐atom density model was fitted against 6908 reflections with I > 2 σ ( I ) [ R ( F ) = 0.021, wR ( F ) = 0.022, goodness of fit = 1.81] in order to generate the difference Fourier maps. The topological properties of the molecular electron density in terms of the bond critical points and the evaluation of the dipole moment show that the molecular dipole moment in the crystal is higher than the corresponding value derived from theoretical calculations.