Crystallography Open Database

Information card for entry 1545875

Preview

Coordinates	1545875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 S4
Calculated formula	C14 H14 S4
SMILES	S(SSSc1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Applications of Synthetic Organic Tetrasulfides as H2S Donors.
Authors of publication	Cerda, Matthew M.; Hammers, Matthew D.; Earp, Mary S.; Zakharov, Lev N.; Pluth, Michael D.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2314 - 2317
a	14.0418 ± 0.0004 Å
b	6.1192 ± 0.0002 Å
c	17.399 ± 0.0005 Å
α	90°
β	101.306 ± 0.002°
γ	90°
Cell volume	1465.99 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0412
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197493 (current)	2017-06-05	cif/ Updating files of 1545875 Original log message: Adding full bibliography for 1545875.cif.	1545875.cif
195764	2017-04-26	cif/ Adding structures of 1545875 via cif-deposit CGI script.	1545875.cif