Crystallography Open Database

Information card for entry 7200235

7200234 << 7200235 >> 7200236

Preview

Coordinates	7200235.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C20 H17 N7 O4
Calculated formula	C20 H17 N7 O4
SMILES	O=C(O)c1cc(C(=O)O)cc(N)c1.n1ccc(cc1)c1nnc(n1N)c1ccncc1
Title of publication	Co-crystallization of a versatile building block 4-amino- 3,5-bis(4-pyridyl)-1,2,4-triazole with R-isophthalic acids (R = ‒H, ‒NH2, ‒SO3H, and ‒COOH): polymorphism and substituent effect on structural diversity
Authors of publication	Du, Miao; Jiang, Xiu-Juan; Tan, Xue; Zhang, Zhi-Hui; Cai, Hua
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	3
Pages of publication	454
a	17.5638 ± 0.0013 Å
b	7.371 ± 0.0006 Å
c	14.4866 ± 0.0011 Å
α	90°
β	93.01 ± 0.001°
γ	90°
Cell volume	1872.9 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.0637
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7200235.cif
180333	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/02.	7200235.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7200235.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200235.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200235.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7200235.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200235.cif