Crystallography Open Database

Information card for entry 4109853

Preview

Coordinates	4109853.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTFIm-HCA
Formula	C15 H10 Cl2 N2 O5 S4
Calculated formula	C15 H8 Cl2 N2 O5 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	25.3 ± 0.019 Å
b	3.799 ± 0.003 Å
c	21.166 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	2034 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
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.	4109853.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109853.cif
58631	2012-05-29	cif/ Adding structures of 4109853 via cif-deposit CGI script.	4109853.cif