Crystallography Open Database

Information card for entry 7027592

Preview

Coordinates	7027592.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C23 H24 Fe2 N2 O P2 S3
Calculated formula	C23 H24 Fe2 N2 O P2 S3
SMILES	[Fe]12345678([c]9([P@@](=S)(O[P@@](=S)(N=C=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)N(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([P@](=S)(O[P@](=S)(N=C=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)N(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Reactions of dithiadiphosphetane disulfides with organonitrogen compounds †
Authors of publication	St John Foreman, Mark; Mortimer, Roger J.; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	19
Pages of publication	3419
a	11.776 ± 0.003 Å
b	12.172 ± 0.002 Å
c	9.949 ± 0.001 Å
α	106.28 ± 0.01°
β	108.82 ± 0.01°
γ	80.96 ± 0.02°
Cell volume	1292.2 ± 0.4 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0393
Goodness-of-fit parameter for all reflections included in the refinement	2.084
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027592.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027592.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.	7027592.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 {}'	7027592.cif
95518	2014-01-28	cif/ Adding structures of 7027592, 7027593, 7027594 via cif-deposit CGI script.	7027592.cif