Newly refined data for 1,3,10,12-tetrabromo-5,5a,6,7,7a,8,13,14-octahydrocyclopentadiquinoline, AB1709 V2

DOI: 10.14469/hpc/15038 Metadata

Created: 2025-03-12 15:36

Last modified: 2025-03-13 10:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Refined using NOSPHERAT2, V2

Files

FilenameSizeTypeDescription
AB1709 QM v2.cif 363KB chemical/x-cif CIF Data
AB1709 QM v2 checkCIF.pdf 135KB application/pdf CheckCIF report

Member of collection / collaboration

DOIDescription
10.14469/hpc/15030 Crystallography meets DFT Quantum modelling

Associated DOIs

Current dataset ...DOIDescription
References 0.14469/hpc/2339 Original data

Subject Keywords

KeywordValue
inchi InChI=1S/C19H16Br4N2/c20-13-5-9-3-11-1-2-12-4-10-6-14(21)8-16(23)18(10)25-19(11,12)24-17(9)15(22)7-13/h5-8,11-12,24-25H,1-4H2/t11-,12-,19-/m1/s1
inchikey FZNJHESBYWJKTJ-HNYWDRBLSA-N

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