Crystallography Open Database

Information card for entry 4116668

Preview

Coordinates	4116668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 N5 S3
Calculated formula	C4 N5 S3
Title of publication	Redox, Magnetic, and Structural Properties of 1,3,2-Dithiazolyl Radicals. A Case Study on the Ternary Heterocycle S3N5C4
Authors of publication	T. M. Barclay; A. W. Cordes; N. A. George; R. C. Haddon; M. E. Itkis; M. S. Mashuta; R. T. Oakley; G. W. Patenaude; R. W. Reed; J. F. Richardson; H. Zhang
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	352 - 360
a	4.4456 ± 0.0008 Å
b	8.407 ± 0.002 Å
c	9.671 ± 0.003 Å
α	71.34 ± 0.02°
β	89.28 ± 0.02°
γ	87.8 ± 0.02°
Cell volume	342.19 ± 0.15 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.023
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.035
Weighted residual factors for significantly intense reflections	0.035
Goodness-of-fit parameter for significantly intense reflections	1.65
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116668.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.	4116668.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4116668.cif
72818	2013-01-31	cif/ Adding structures of 4116668 via cif-deposit CGI script.	4116668.cif