Crystallography Open Database

Information card for entry 2204083

2204082 << 2204083 >> 2204084

Preview

Coordinates	2204083.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(2,5-dioxo-2,5-dihydro-1H- pyrrol-1-yl)-1H-pyrazole-3-carbonitrile
Formula	C15 H5 Cl2 F3 N4 O2
Calculated formula	C15 H5 Cl2 F3 N4 O2
SMILES	Clc1c(n2nc(cc2N2C(=O)C=CC2=O)C#N)c(Cl)cc(c1)C(F)(F)F
Title of publication	1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(2,5-dioxo-2,5-dihydro-1H- pyrrol-1-yl)-1H-pyrazole-3-carbonitrile
Authors of publication	Yang, Zhiping; Zhong, Ping; Hu, Maolin
Journal of publication	Acta Crystallographica, Section E
Year of publication	2004
Journal volume	60
Journal issue	8
Pages of publication	o1350 - o1351
a	12.8261 ± 0.001 Å
b	8.9942 ± 0.0007 Å
c	14.6896 ± 0.0012 Å
α	90°
β	104.217 ± 0.001°
γ	90°
Cell volume	1642.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0652
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2204083.cif
201973	2017-10-13	cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2204083.cif
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2204083.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2204083.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2204083.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.	2204083.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.	2204083.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.	2204083.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.	2204083.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2204083.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2204083.cif