Crystallography Open Database

Information card for entry 2214401

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Structure parameters

Common name	dimesna
Chemical name	poly[[di-μ-aqua-μ~4~-[2,2'-dithiobis(ethanesulfonato)]-disodium(I)] monohydrate]
Formula	C4 H14 Na2 O9 S4
Calculated formula	C4 H14 Na2 O9 S4
SMILES	S(=O)(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+].O.O.O
Title of publication	Disodium 2,2'-dithiobis(ethanesulfonate) trihydrate (dimesna trihydrate)
Authors of publication	Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Di Vaira, Massimo; Passaponti, Maurizio
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	m1948 - m1948
a	5.7328 ± 0.0002 Å
b	10.9152 ± 0.0004 Å
c	11.2665 ± 0.0004 Å
α	90°
β	97.106 ± 0.004°
γ	90°
Cell volume	699.58 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 a 1
Hall space group symbol	P -2ya
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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