Crystallography Open Database

Information card for entry 4021901

4021900 << 4021901 >> 4021902

Preview

Coordinates	4021901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 O3 S2
Calculated formula	C6 H6 O3 S2
SMILES	S1OCc2c(COS1)coc2
Title of publication	Synthesis of New Cyclic Dialkoxy Disulfides
Authors of publication	Nicolas Eghbali; D. Scott Bohle; David N. Harpp
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6659 - 6661
a	4.811 ± 0.005 Å
b	7.525 ± 0.008 Å
c	10.678 ± 0.011 Å
α	83.007 ± 0.012°
β	85.592 ± 0.013°
γ	78.525 ± 0.012°
Cell volume	375.5 ± 0.7 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178397 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19.	4021901.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4021901.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021901.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021901.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.	4021901.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.	4021901.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021901.cif