view article
Figure 7
(a) Root-mean-square fit of the X-ray (red) and AM1-calculated (blue) monomer structures of (4). (b) Root-mean-square (r.m.s.) fit of the X-ray (red) and AM1-calculated (blue) dimer structures of (4). (c) AM1-calculated geometry of the hydrogen-bonded dimer of (4). The dimer has Ci symmetry with the centre of inversion indicated. Natural atomic charges for symmetry unique atoms are shown.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 60| Part 5| September 2004| Pages 598-608
doi:10.1107/S0108768104019846
Follow Acta Cryst. B
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS