The benchmarking tests were done on various XRD data for bethanechol chloride. I assume that its crystal structure is determine (since knowing its unit cell with certainty should be a prerequisite for choosing it as a benchmarking compound), but I cannot check it since I don't have access to any database for organic crystal structures.
Best regards, Magnus H. Sørby > -----Opprinnelig melding----- > Fra: Leonid Solovyov [mailto:[EMAIL PROTECTED] > Sendt: 22. juni 2006 09:08 > Til: [email protected] > Emne: Re: Ranking of solutions in DICVOL04 > > > > Why should the correct unit cell be considered > > as the best solution in this particular case > > (assuming that we do not know in advance what > > the correct unit cell is)? > > I dont understand how a unit cell variant can be called > found and/or > correct in any case when it is not confirmed by further successful > structure determination. > > Leonid Solovyov > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > > >
