Crystallography Open Database

Information card for entry 4321764

Preview

Coordinates	4321764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 K O2 S
Calculated formula	C8 H7 K O2 S
SMILES	[K+].[O-]C(=S)c1ccc(OC)cc1
Title of publication	Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
Authors of publication	Osamu Niyomura; Shinzi Kato; Takahiro Kanda
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	507 - 518
a	20.858 ± 0.002 Å
b	10.88 ± 0.002 Å
c	7.743 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1757.2 ± 0.6 Å³
Cell temperature	193.2 K
Ambient diffraction temperature	193.2 K
Number of distinct elements	5
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	0.0454
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.228
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321764.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321764.cif
19575	2011-05-21	../uploads/cif-deposit/cod/cif Adding structures of 4321764 via cif-deposit CGI script.	4321764.cif