Crystallography Open Database

Information card for entry 4109854

Preview

Coordinates	4109854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTFIm-NA
Formula	C17 H10 N5 O8 S4
Calculated formula	C17 H10 N5 O8 S4
SMILES	S1C(=CSC1=C1SC=CS1)c1[nH]cc[nH+]1.O=C1C([O-])=C(N(=O)=O)C(=O)C([O-])=C1N(=O)=O.N#CC
Title of publication	Hydrogen-Bond Interaction in Organic Conductors: Redox Activation, Molecular Recognition, Structural Regulation, and Proton Transfer in Donor-Acceptor Charge-Transfer Complexes of TTF-Imidazole
Authors of publication	Tsuyoshi Murata; Yasushi Morita; Yumi Yakiyama; Kozo Fukui; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10837 - 10846
a	9.543 ± 0.004 Å
b	11.055 ± 0.005 Å
c	11.867 ± 0.005 Å
α	81.89 ± 0.02°
β	66.33 ± 0.02°
γ	65.98 ± 0.02°
Cell volume	1047 ± 0.8 Å³
Cell temperature	200.2 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 significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	2.525
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.	4109854.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109854.cif
58632	2012-05-29	cif/ Adding structures of 4109854 via cif-deposit CGI script.	4109854.cif