Do you have any reason to expect either of these molecules would be in
your crystal? The model you build has to fit the density, be consistent with
the surrounding environment (which you haven't shared with us) and you
have to have some story for how that molecule got in your crystal. Personally
I would steer away from industrial compounds and focus more on biological
molecules and common additives used in purification and crystallization.
The environment is critical to identifying this molecule. What hydrogen bonds
does this molecule make? What charges are near by? Certainly the presence
or absence of hydrogen bonds will distinguish between these two compounds
before you go to the trouble to build a model of either.
Dale Tronrud
On 7/17/2013 6:35 AM, Wei Feng wrote:
> Dear all,
> Thank you for your advices.
> I had tried to use MPD and pyrophosphate etc to fix the density map but all of them were too small.
> We guess that the molecular formula should be C8H18O2. So we search this formula in google and find two candidate molecules
> 1: http://flyingexport.en.ecplaza.net/dhad-99-5--137042-689140.html
> 2: http://en.m.wikipedia.org/wiki/Di-tert-butyl_peroxide
> Could you tell me how to get the coordinate of these molecules?
> Thank you for your time!
> Wei
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