Crystallography Open Database

Information card for entry 7052284

Preview

Coordinates	7052284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N6 Na2 O6 S6
Calculated formula	C22 H20 N6 Na2 O6 S6
SMILES	S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)[O-])C(=O)[O-].[Na+].[Na+].O.O.n1n[nH]c2c1cccc2.[nH]1nnc2c1cccc2
Title of publication	A supramolecular system of tetrathiafulvalene, assembled by hydrogen bonding, ionic coordination bonding and topological cooperation
Authors of publication	Zhu, Qin-Yu; Lin, Hai-Hong; Dai, Jie; Bian, Guo-Qing; Zhang, Yong; Lu, Wen
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	8
Pages of publication	1140
a	10.3953 ± 0.0019 Å
b	6.5823 ± 0.0012 Å
c	43.283 ± 0.008 Å
α	90°
β	93.228 ± 0.005°
γ	90°
Cell volume	2956.9 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7052284.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052284.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052284.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052284.cif