Crystallography Open Database

Information card for entry 2224897

Preview

Coordinates	2224897.cif
Structure factors	2224897.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(<i>N</i>-Methylcarbamoyl)-4-{4-[3- (trifluoromethyl)benzamido]phenoxy}pyridinium 4-methylbenzenesulfonate monohydrate
Formula	C28 H26 F3 N3 O7 S
Calculated formula	C28 H26 F3 N3 O7 S
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.FC(F)(F)c1cccc(c1)C(=O)Nc1ccc(Oc2cc([nH+]cc2)C(=O)NC)cc1.O
Title of publication	2-Methylcarbamoyl-4-{4-[3-(trifluoromethyl)benzamido]phenoxy}pyridinium 4-methylbenzenesulfonate monohydrate
Authors of publication	Wang, Zhao; Meng, Na-Na; Huang, Ting-Ting; Zhang, Yong-Kui; Yu, Luo-Ting
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o375
a	10.657 ± 0.002 Å
b	16 ± 0.003 Å
c	16.985 ± 0.003 Å
α	82.98 ± 0.03°
β	75.63 ± 0.03°
γ	81.62 ± 0.03°
Cell volume	2764.4 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0649
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
181169 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/48.	2224897.cif 2224897.hkl
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.	2224897.cif 2224897.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224897.cif 2224897.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.	2224897.cif 2224897.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2224897.cif 2224897.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224897.cif 2224897.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).	2224897.cif 2224897.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.	2224897.cif 2224897.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.	2224897.cif 2224897.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2224897.cif 2224897.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2224897.cif