Crystallography Open Database

Information card for entry 2217762

Preview

Coordinates	2217762.cif
Structure factors	2217762.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-chlorobenzenesulfonate
Formula	C18 H16 Cl N O3 S2
Calculated formula	C18 H16 Cl N O3 S2
SMILES	s1c(/C=C/c2cc[n+](cc2)C)ccc1.S(=O)(=O)([O-])c1ccc(Cl)cc1
Title of publication	1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-chlorobenzenesulfonate
Authors of publication	Chantrapromma, Suchada; Laksana, Chotika; Ruanwas, Pumsak; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	3
Pages of publication	o574 - o575
a	7.3532 ± 0.0001 Å
b	14.025 ± 0.0002 Å
c	18.3755 ± 0.0002 Å
α	90°
β	111.232 ± 0.001°
γ	90°
Cell volume	1766.41 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301804 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure.	2217762.cif 2217762.hkl
201974	2017-10-13	cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2217762.cif 2217762.hkl
181097	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/77.	2217762.cif 2217762.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2217762.cif 2217762.hkl
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2217762.cif 2217762.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2217762.cif 2217762.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2217762.cif 2217762.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2217762.cif 2217762.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2217762.cif 2217762.hkl
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).	2217762.cif 2217762.hkl
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.	2217762.cif 2217762.hkl
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2217762.cif 2217762.hkl
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.	2217762.cif 2217762.hkl
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.	2217762.cif 2217762.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2217762.cif 2217762.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2217762.cif 2217762.hkl
450	2008-10-01	Adding changes after the recent Acta-Cryst-E-2008-03-08/ (mostly, inserted the _journal_coeditor_code tags).	2217762.cif
446	2008-09-30	Adding new CIF files from the Acta-Cryst-E-2008-03-08/ deposition.	2217762.cif