Crystallography Open Database

Information card for entry 2203684

2203683 << 2203684 >> 2203685

Preview

Coordinates	2203684.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	4-(3,4-Dimethylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
Formula	C20 H17 N5
Calculated formula	C20 H17 N5
SMILES	n1(c(nnc1c1ncccc1)c1ncccc1)c1cc(c(cc1)C)C
Title of publication	4-(3,4-Dimethylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
Authors of publication	Shao, Si-Chang; Liu, Hui-Jun; Zhang, Shu-Ping; Yang, Song; Hao, Fu-Ying; Li, Cheng-Peng; Zhu, Hai-Liang
Journal of publication	Acta Crystallographica, Section E
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	o722 - o723
a	10.006 ± 0.003 Å
b	10.318 ± 0.003 Å
c	10.371 ± 0.003 Å
α	82.63 ± 0.005°
β	62.925 ± 0.005°
γ	63.291 ± 0.005°
Cell volume	847.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	2203684.cif
277834	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2203684.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.	2203684.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.	2203684.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2203684.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203684.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203684.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.	2203684.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.	2203684.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.	2203684.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.	2203684.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2203684.cif