Crystallography Open Database

Information card for entry 4321759

Preview

Coordinates	4321759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Na O2 S2
Calculated formula	C8 H7 Na0.355 S2
SMILES	C(=S)(c1ccc(cc1)C)[S-].[Na+]
Title of publication	Heavy Alkali Metal Arenedithiocarboxylates: A Facile Synthesis, Dimeric Structure, and Nonbonding Interaction between the Metals and Aromatic Ring Carbons
Authors of publication	Shinzi Kato; Nobuyuki Kitaoka; Osamu Niyomura; Yuka Kitoh; Takahiro Kanda; Masahiro Ebihara
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	496 - 506
a	18.727 ± 0.004 Å
b	10.5 ± 0.002 Å
c	4.2192 ± 0.0008 Å
α	89.98 ± 0.01°
β	90.01 ± 0.02°
γ	90.02 ± 0.01°
Cell volume	829.6 ± 0.3 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0
Residual factor for significantly intense reflections	0
Weighted residual factors for significantly intense reflections	0
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	2.705
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.	4321759.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321759.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321759.cif
19570	2011-05-21	../uploads/cif-deposit/cod/cif Adding structures of 4321759 via cif-deposit CGI script.	4321759.cif