Crystallography Open Database

Information card for entry 1504377

Preview

Coordinates	1504377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 N2 S2
Calculated formula	C4 H8 N2 S2
SMILES	C1N2CSCN2CS1
Title of publication	Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study.
Authors of publication	Bushmarinov, Ivan S.; Antipin, Mikhail Yu; Akhmetova, Vnira R.; Nadyrgulova, Guzel R.; Lyssenko, Konstantin A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	22
Pages of publication	5017 - 5023
a	12.1589 ± 0.0019 Å
b	4.788 ± 0.0008 Å
c	10.7556 ± 0.0015 Å
α	90°
β	102.048 ± 0.007°
γ	90°
Cell volume	612.36 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1504377.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504377.cif
42001	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504377 via cif-deposit CGI script.	1504377.cif