Crystallography Open Database

Information card for entry 7204994

7204993 << 7204994 >> 7204995

Preview

Coordinates	7204994.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,10-Dithiacyclooctadeca-3,7,12,16-tetrayne (5)
Formula	C16 H16 S2
Calculated formula	C16 H16 S2
SMILES	C1SCC#CCCC#CCSCC#CCCC#C1
Title of publication	Cyclic thiatetraynes: syntheses and structural properties
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	1
Pages of publication	72
a	9.846 ± 0.002 Å
b	9.03 ± 0.002 Å
c	16.153 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1436.2 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180380 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/49.	7204994.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204994.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204994.cif
4030	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 7204994 via cif-deposit CGI script.	7204994.cif