view article
Figure 5
Root-mean-square (r.m.s.) fits of the X-ray crystal structure of (4) (red) to (a) the gas-phase geometry-optimized conformer (4g) (ΔE = 17.50 kJ mol−1, blue structure) and (b) the conformation of (4) calculated in the presence of all neighbouring molecules in the crystal lattice (ΔE = 26.54 kJ mol−1, green structure).

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