Crystallography Open Database

Information card for entry 4320000

4319999 << 4320000 >> 4320001

Preview

Coordinates	4320000.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C23 H20 N2 O6 S2
Calculated formula	C23 H20 N2 O6 S2
SMILES	S(c1c(cccc1)C(=O)OC)Cc1nc(cc(N(=O)=O)c1)CSc1c(cccc1)C(=O)OC
Title of publication	Comparative Study of NS~2~(S-aryl) Pyridine-Based Dithia-Containing Ligands with Different Substituent Groups. Reactivity toward Cu(II) and Ru(II)
Authors of publication	Francesc Teixidor; Pilar Anglès; Clara Viñas; Raikko Kivekäs; Reijo Sillanpää
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4010 - 4015
a	12.072 ± 0.003 Å
b	25.292 ± 0.005 Å
c	7.377 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2252.4 ± 1.7 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4320000.cif
179303	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/00.	4320000.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4320000.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 {}'	4320000.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320000.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320000.cif
16831	2011-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4320000 via cif-deposit CGI script.	4320000.cif