Crystallography Open Database

Information card for entry 1529846

Preview

Coordinates	1529846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 S3
Calculated formula	C4 H6 S3
SMILES	S=C1SCCCS1
Title of publication	An Investigation of the Pathways for Oxygen/Sulfur Scramblings during the Copolymerization of Carbon Disulfide and Oxetane
Authors of publication	Luo, Ming; Zhang, Xing-Hong; Darensbourg, Donald J.
Journal of publication	Macromolecules
Year of publication	2015
Journal volume	48
Journal issue	16
Pages of publication	5526
a	5.965 ± 0.004 Å
b	10.206 ± 0.008 Å
c	10.513 ± 0.008 Å
α	90°
β	90.678 ± 0.009°
γ	90°
Cell volume	640 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529846.cif
154497	2015-09-05	cif/ Adding structures of 1529846 via cif-deposit CGI script.	1529846.cif