Hi Martin, I hope you are getting on well with one of the restraints for your molecule. But if choose to tweak the restraints to agree with a CSD small molecule structure for BODIPY, then I thought I should let you know that the structure you have downloaded YOWVOW has a high R-factor 10.29%
> On 19 Aug 2024, at 12:42, Martin Hu <[email protected]> wrote: > > _refine_ls_R_factor_gt 0.1029 There is a better-determined structure in the CSD YOWVOW01 that has an R-factor of 3.09% that can be accessed from https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YOWVOW01 You can download a MOL2 file from there (use the button in the 3D viewer). If you want to tweak ideal bond lengths etc. then it would be much more sensible to use YOWVOW01 than YOWVOW as a source of information. Best regards, Oliver ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
