Crystallography Open Database

Information card for entry 7224339

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Structure parameters

Formula	C17 H16 N O4 S6
Calculated formula	C17 H16 N O4 S6
Title of publication	Effect of conjugated structures of bipyridinium cations on ion assembly and charge-transfer of their tetrathiafulvalene-bicarboxylate salts
Authors of publication	Huo, Peng; Li, Yan-Hong; Xue, Li-Jun; Chen, Ting; Yu, Lei; Zhu, Qin-Yu; Dai, Jie
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	1904
a	7.5801 ± 0.0015 Å
b	11.601 ± 0.002 Å
c	12.317 ± 0.003 Å
α	89.25 ± 0.03°
β	74.54 ± 0.03°
γ	88.44 ± 0.03°
Cell volume	1043.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0629
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224339.cif
181608	2016-04-05	cif/ Updating files of 7224337, 7224338, 7224339 Original log message: Adding full bibliography for 7224337--7224339.cif.	7224339.cif
176778	2016-02-20	cif/ Adding structures of 7224337, 7224338, 7224339 via cif-deposit CGI script.	7224339.cif