Absolute Structure

Absolute Structure literature

  • Beurskens, G., Noordik, J.H., Beurskens, P.T. (1980). Cryst. Struct. Comm. 9, 23-28.
  • Bijvoet, J.M., Peerdeman, A.F. & van Bommel, A.J., (1951). Nature 168, 271-272. (Reference at Nature.com)

    Determination of the Absolute Configuration of Optically Active Compounds by Means of X-Rays

  • Dittrich, B., Strumpel, M., Schäfer, M., Spackman, M.A. & Koritsánszky, T. (2006). Acta Cryst. A62, 217-223. (Buy at IUCr)

    Invarioms for improved absolute structure determination of light-atom crystal structures

  • Engel, D.W. (1972). Acta Cryst. B28, 1496-1509. (Buy at IUCr)

    The determination of absolute configuration and [Delta]f'' values for light-atom structures

  • Flack, H.D. (1983). Acta Cryst. A39, 876-881. (Buy at IUCr)

    On enantiomorph-polarity estimation

  • Flack, H.D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (Free at IUCr).

    Reporting and evaluating absolute-structure and absolute-configuration determinations

  • Flack, H.D. & Bernardinelli, G. (2006). Inorg. Chim. Acta 359, 383-387. (Buy at Elsevier)

    Centrosymmetric crystal structures described as non-centrosymmetric: An analysis of reports in Inorganica Chimica Acta

  • Flack, H.D., Bernardinelli, G., Clemente, D.A., Linden, A., & Spek, A.L. (2006). Acta Cryst B62, 695-701. (Free at IUCr)

    Centrosymmetric and pseudo-centrosymmetric structures refined as non-centrosymmetric

  • Flack, H.D., Shmueli, U. (2007). Acta Cryst. A63, 257-265. (Buy at IUCr)

    The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure

  • H. D. Flack, M. Sadki, A. L. Thompson and D. J. Watkin (2011). Acta Cryst. A67, 21-34. (Download from flack.ch)

    Practical applications of averages and differences of Friedel opposites

  • H. D. Flack (2014). CHIMIA International Journal for Chemistry, 68 1, 26-30. (doi)

    Absolute-Structure Determination: Past, Present and Future

  • Glazer, A.M. & Stadnicka, K. (1989). Acta Cryst. A45, 234-238. (Buy at IUCr)

    On the origin of optical activity in crystal structures

  • Hamilton, W.C. (1965). Acta Cryst. 18, 502-510. (Buy at IUCr)

    Significance tests on the crystallographic R factor

  • Hooft, R.W.W., Straver, L.H., Spek, A.L. (2008). J. Appl. Cryst., 41, 96-103. (Free at IUCr)

    Determination of absolute structure using Bayesian statistics on Bijvoet differences

  • Hooft, R.W.W., Straver, L.H., Spek, A.L. (2009). Acta Crystallogr. A65, 319--321. (Free from our web site) (IUCr) (Note: Erratum)

    Probability plots based on Student's t-distribution

  • Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668. (Free from our web site) (IUCr)

    Using the t-distribution to improve the absolute structure assignment with likelihood calculations

  • Jones, P.G. (1984). Acta Cryst. A40, 663-668. (Buy at IUCr)

    The determination of absolute structure. I. Some experiences with the Rogers [eta] refinement

  • Le Page, Y, Gabe, E.J. & Gainsford, G.J. (1990). J. Appl. Cryst. 23, 406-411. (Buy at IUCr)

    A robust alternative to [eta] refinement for assessing the hand of chiral compounds

  • Parsons, S. & Flack, H.D. (2004). Acta Cryst. A60, s61. (Free at IUCr)

    Precise absolute-structure determination in light-atom crystals

  • Parsons, S., Pattison, P. & Flack, H.D. (2012) Acta Cryst. A68, 736-749. (Free from Prof. Flack's own web site)

    Analysing Friedel averages and differences

  • Parsons, S., Flack, H.D. & Wagner, T. (2013) Acta Cryst. B69, 249-259. (Free from Prof. Flack's own web site)

    Use of intensity quotients and differences in absolute structure refinement

  • Rogers, D. (1981). Acta Cryst. A37, 734-741. (Buy at IUCr)

    On the application of Hamilton's ratio test to the assignment of absolute configuration and an alternative test

  • Thompson, A. L. and Watkin, D.J. (2009). Tetrahedron: Asymmetry 20, 712-717. (Buy at ScienceDirect)

    X-ray crystallography and chirality: understanding the limitations

  • Thompson, A. L. and Watkin, D.J. (2011). J. Appl. Cryst. 44, 1017-1022. (Buy at IUCr)

    CRYSTALS enhancements: absolute structure determination

  • Zachariasen, W.H. (1965). Acta Cryst. 18, 714-716. (Buy at IUCr)

    Dispersion in quartz