Crystallography Open Database

Information card for entry 4114184

Preview

Coordinates	4114184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 N2 O3 S2
Calculated formula	C5 H4 N2 O3 S2
SMILES	s1c(C(=O)N)c(sc1=O)C(=O)N
Title of publication	Singular Crystalline β'-Layered Topologies Directed by Ribbons of Self-Complementary Amide...Amide Ring Motifs in [EDT-TTF-(CONH2)2]2X (X = HSO4-, ClO4-, ReO4-, AsF6-): Coupled Activation of Ribbon Curvature, Electron Interactions, and Magnetic Susceptibility
Authors of publication	Stéphane A. Baudron; Narcis Avarvari; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Pascale Auban-Senzier
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11583 - 11590
a	5.833 ± 0.0016 Å
b	7.4593 ± 0.0019 Å
c	9.197 ± 0.003 Å
α	104.32 ± 0.03°
β	98.85 ± 0.03°
γ	105.09 ± 0.03°
Cell volume	364 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114184.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114184.cif
67467	2012-09-26	cif/ Adding structures of 4114184 via cif-deposit CGI script.	4114184.cif