Dear Leonid, If the structure of bethanechol chloride is not known, I agree that we cannot know its unit cell for certain. Still, it seems very likely that the unit cell proposed by all the programs in the test based on synchrotron data (no peaks excluded among the first 20), is in fact correct.
Anyway, my question still stands (in a slightly modified form): Why is the presumably correct unit cell considered as the best solution in case A(1) when Dicvol propose another unit cell with better FoMs and smaller volume? Best regards, Magnus > -----Opprinnelig melding----- > Fra: Leonid Solovyov [mailto:[EMAIL PROTECTED] > Sendt: 22. juni 2006 10:29 > Til: [email protected] > Emne: Re: Ranking of solutions in DICVOL04 > > > > > 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. > > Dear Magnus, > > Neither CSD nor COD contain structural information on this compound. > The two ICDD entries for this substance indicate that it was not > obtained in a pure single-phase form. > > Best regards, > Leonid > > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > >
