Crystallography Open Database

Information card for entry 4109849

Preview

Coordinates	4109849.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTFIm-Me2TCNQ
Formula	C25 H17 N7 S4
Calculated formula	C25 H17 N7 S4
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	10.026 ± 0.003 Å
b	10.8 ± 0.003 Å
c	12.502 ± 0.003 Å
α	75.06 ± 0.02°
β	80.43 ± 0.02°
γ	87.14 ± 0.02°
Cell volume	1289.7 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
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.	4109849.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109849.cif
58627	2012-05-29	cif/ Adding structures of 4109849 via cif-deposit CGI script.	4109849.cif