Crystallography Open Database

Information card for entry 2223786

Preview

Coordinates	2223786.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	4-[(4-Diethylamino-2-hydroxybenzylidene)ammonio]-3-methylbenzenesulfonate
Formula	C18 H22 N2 O4 S
Calculated formula	C18 H22 N2 O4 S
SMILES	S(=O)(=O)([O-])c1cc(c(/[NH+]=C/c2c(O)cc(N(CC)CC)cc2)cc1)C
Title of publication	4-[(4-Diethylamino-2-hydroxybenzylidene)ammonio]-3-methylbenzenesulfonate
Authors of publication	Tai, Xi-Shi; Zhao, Zeng-Bing
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o2843
a	8.23 ± 0.009 Å
b	12.143 ± 0.014 Å
c	18.96 ± 0.02 Å
α	90°
β	96.848 ± 0.019°
γ	90°
Cell volume	1881 ± 4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2223786.cif
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2223786.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223786.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223786.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223786.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).	2223786.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.	2223786.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.	2223786.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.	2223786.cif
915	2009-12-07	cif/2/ Adding CIFs from the Acta-Cryst-C-2009_11/ and Acta-Cryst-E-2009_11/ deposition.	2223786.cif