Crystallography Open Database

Information card for entry 1507562

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Structure parameters

Formula	C28 H24 N2 O4 S12
Calculated formula	C28 H24 N2 O4 S12
SMILES	S1C(=CSC1=C1SC(=C(S1)SC)SC)C(=O)O.S1C(=CSC1=C1SC(=C(S1)SC)SC)C(=O)O.n1ccc(cc1)c1ccncc1
Title of publication	Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic Acid with hydrogen-bonded pyridine and bipyridine molecules.
Authors of publication	Zhu, Qin-Yu; Han, Qiong-Hua; Shao, Ming-Yan; Gu, Jing; Shi, Zheng; Dai, Jie
Journal of publication	The journal of physical chemistry. B
Year of publication	2012
Journal volume	116
Journal issue	14
Pages of publication	4239 - 4247
a	22.44 ± 0.002 Å
b	5.2005 ± 0.0004 Å
c	31.963 ± 0.003 Å
α	90°
β	107.996 ± 0.002°
γ	90°
Cell volume	3547.6 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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