Crystallography Open Database

Information card for entry 2100697

Preview

Coordinates	2100697.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Bahia beta6 cocoa butter
Formula	C54.96 H108 O6
Calculated formula	C54.96 H108 O6
SMILES	O(C(=O)CCCCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Title of publication	Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph
Authors of publication	van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	6
Pages of publication	1121 - 1130
a	5.44442 ± 0.00007 Å
b	127.399 ± 0.009 Å
c	8.1951 ± 0.0002 Å
α	90°
β	88.7123 ± 0.0012°
γ	90°
Cell volume	5682.8 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Goodness-of-fit parameter for all reflections	4.22
Diffraction radiation wavelength	0.79936 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2100697.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100697.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100697.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100697.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100697.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2100697.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2100697.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2100697.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2100697.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2100697.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100697.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100697.cif