Crystallography Open Database

Information card for entry 1507431

Preview

Coordinates	1507431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 S4
Calculated formula	C12 H20 S4
SMILES	S1C=CSCCCCSC=CSCCCC1
Title of publication	Self-Organization of Chalcogen-Containing Cyclic Alkynes and Alkenes To Yield Columnar Structures
Authors of publication	Werz, Daniel B.; Staeb, Tobias H.; Benisch, Christoph; Rausch, Bernhard J.; Rominger, Frank; Gleiter, Rolf
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	3
Pages of publication	339
a	5.2225 ± 0.0002 Å
b	10.3139 ± 0.0004 Å
c	14.2995 ± 0.0005 Å
α	90°
β	99.951 ± 0.001°
γ	90°
Cell volume	758.65 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507431.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507431.cif
53959	2012-04-20	cif/ Adding structures of 1507429, 1507430, 1507431, 1507432 via cif-deposit CGI script.	1507431.cif