Crystallography Open Database

Information card for entry 7050023

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Structure parameters

Formula	C26 H43 N O4 S6
Calculated formula	C26 H43 N O4 S6
SMILES	S1C(C(=O)[O-])=C(SC1=C1SC(=C(S1)SC)SC)C(=O)O.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	A water-soluble derivative of tetrathiafulvalene exhibiting pH sensitive redox properties
Authors of publication	Lin, Hai-Hong; Yan, Zhe-Min; Dai, Jie; Zhang, De-Qing; Zuo, Jing-Lin; Zhu, Qin-Yu; Jia, Ding-Xian
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	3
Pages of publication	509
a	11.239 ± 0.002 Å
b	12.38 ± 0.003 Å
c	13.299 ± 0.003 Å
α	74.38 ± 0.03°
β	77.53 ± 0.03°
γ	66.05 ± 0.02°
Cell volume	1616.6 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1425
Residual factor for significantly intense reflections	0.1083
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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