Crystallography Open Database

Information card for entry 4337846

Preview

Coordinates	4337846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N2 Na2 O20 S4
Calculated formula	C22 H22 N2 Na2 O20 S4
SMILES	C1(=C(C(=O)[O-])SC(S1)=C1SC(=C(C(=O)[O-])S1)C(=O)[O-])C(=O)[O-].c1cc(cc[n+]1C)c1cc[n+](cc1)C.O.O.O.O.O.[Na+].O.O.O.O.O.O.[Na+].O
Title of publication	A New Type of Charge-Transfer Salts Based on Tetrathiafulvalene-Tetracarboxylate Coordination Polymers and Methyl Viologen.
Authors of publication	Huang, Yu-De; Huo, Peng; Shao, Ming-Yan; Yin, Jing-Xue; Shen, Wei-Chun; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3480
a	14.95 ± 0.008 Å
b	6.961 ± 0.004 Å
c	17.373 ± 0.01 Å
α	90°
β	97.937 ± 0.012°
γ	90°
Cell volume	1790.6 ± 1.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.1215
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337846.cif
109904	2014-04-17	cif/ Updating files of 4337845, 4337846, 4337847, 4337848 Original log message: Adding full bibliography for 4337845--4337848.cif.	4337846.cif
108448	2014-04-02	cif/ Adding structures of 4337845, 4337846, 4337847, 4337848 via cif-deposit CGI script.	4337846.cif