Crystallography Open Database

Information card for entry 2006534

2006533 << 2006534 >> 2006535

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Coordinates	2006534.cif
Original IUCr paper	HTML

Structure parameters

Common name	Bis(barium disaccharinate triglyme)
Formula	C44 H52 Ba2 N4 O20 S4
Calculated formula	C44 H52 Ba2 N4 O20 S4
SMILES	[Ba]1234567(OC8=[N]1S(=O)(=O)c1ccccc18)([O](C)CC[O]2CC[O]3CC[O]4C)[O]=S1(=[O]5)c2ccccc2C2O[Ba]34589([N]=21)(OC1=[N]5S(=O)(=O)c2ccccc12)([O](C)CC[O]9CC[O]3CC[O]4C)[O]=S1(=[O]8)c2ccccc2C(O6)=[N]17
Title of publication	Bis(barium disaccharinate triglyme)
Authors of publication	Näther, Christian; Hauck, Tim; Bock, Hans
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1244 - 1246
a	8.4068 ± 0.0004 Å
b	11.4513 ± 0.0005 Å
c	14.9166 ± 0.0006 Å
α	76.375 ± 0.003°
β	81.461 ± 0.003°
γ	71.342 ± 0.003°
Cell volume	1318.07 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for all reflections	0.0745
Weighted residual factors for significantly intense reflections	0.0713
Goodness-of-fit parameter for all reflections	1.061
Goodness-of-fit parameter for significantly intense reflections	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301791 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure.	2006534.cif
176759	2016-02-19	cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00.	2006534.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2006534.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2006534.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2006534.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).	2006534.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.	2006534.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.	2006534.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2006534.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2006534.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2006534.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2006534.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2006534.cif