Crystallography Open Database

Information card for entry 4114182

Preview

Coordinates	4114182.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(EDT-TTF-(CONH2)2)2 HSO4
Formula	C20 H17 N4 O8 S13
Calculated formula	C20 H16 N4 O8 S13
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	15.1947 ± 0.0009 Å
b	12.2388 ± 0.0009 Å
c	17.1149 ± 0.0011 Å
α	90°
β	99.799 ± 0.007°
γ	90°
Cell volume	3136.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	0.793
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.	4114182.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114182.cif
67465	2012-09-26	cif/ Adding structures of 4114182 via cif-deposit CGI script.	4114182.cif