Crystallography Open Database

Information card for entry 4109852

Preview

Coordinates	4109852.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTFIm-I5
Formula	C18 H12 I10 N4 S8
Calculated formula	C18 H12 I10 N4 S8
SMILES	I[I-]I.II.I[I-]I.II.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1
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	9.915 ± 0.004 Å
b	11.356 ± 0.004 Å
c	19.254 ± 0.007 Å
α	73.67 ± 0.02°
β	81.53 ± 0.02°
γ	74.6 ± 0.02°
Cell volume	1999.6 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction 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 all reflections	0.115
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109852.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109852.cif
58630	2012-05-29	cif/ Adding structures of 4109852 via cif-deposit CGI script.	4109852.cif