Crystallography Open Database

Information card for entry 2239951

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Structure parameters

Chemical name	4,4'-(Disulfanediyl)dibutanoic acid‒4,4'-bipyridine (1/1)
Formula	C18 H22 N2 O4 S2
Calculated formula	C18 H22 N2 O4 S2
SMILES	S(SCCCC(=O)O)CCCC(=O)O.n1ccc(cc1)c1ccncc1
Title of publication	Crystal structure of 4,4'-(disulfanediyl)dibutanoic acid‒4,4'-bipyridine (1/1)
Authors of publication	Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	9
Pages of publication	157 - 160
a	5.154 ± 0.003 Å
b	11.124 ± 0.007 Å
c	17.256 ± 0.011 Å
α	79.096 ± 0.01°
β	87.126 ± 0.01°
γ	85.03 ± 0.012°
Cell volume	967.2 ± 1 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0903
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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