Crystallography Open Database

Information card for entry 1506829

Preview

Coordinates	1506829.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	carbon disulfide
Formula	C S2
Calculated formula	C S2
SMILES	S=C=S
Title of publication	Compression of Intermolecular Interactions in CS2Crystal
Authors of publication	Dziubek, Kamil F.; Katrusiak, Andrzej
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	50
Pages of publication	19089
a	6.0381 ± 0.0034 Å
b	5.351 ± 0.0012 Å
c	8.359 ± 0.0056 Å
α	90°
β	90°
γ	90°
Cell volume	270.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	2
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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.	1506829.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506829.cif
51468	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506829 via cif-deposit CGI script.	1506829.cif