Crystallography Open Database

Information card for entry 7050589

Preview

Coordinates	7050589.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C3 H4 N2 O3 S
Calculated formula	C3 H4 N2 O3 S
SMILES	c1(S(=O)(=O)[O-])c[nH][nH+]c1
Title of publication	Pyrazole-4-sulfonate networks of alkali and alkaline-earth metals. Effect of cation size, charge, H-bonding and aromatic interactions on the three-dimensional supramolecular architecture
Authors of publication	Mezei, Gellert; Raptis, Raphael G.
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	9
Pages of publication	1399
a	10.863 ± 0.0011 Å
b	10.863 ± 0.0011 Å
c	9.1947 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1085 ± 0.2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
Space group number	135
Hermann-Mauguin space group symbol	P 42/m b c
Hall space group symbol	-P 4c 2ab
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7050589.cif
180059	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/05.	7050589.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050589.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050589.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.	7050589.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050589.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.	7050589.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050589.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050589.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050589.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050589.cif