Crystallography Open Database

Information card for entry 4507704

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Structure parameters

Formula	C12 H32 N2 O8 S2
Calculated formula	C12 H32 N2 O8 S2
SMILES	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
Title of publication	Salts and Ionic Liquid of The Antituberculosis DrugS,S-Ethambutol
Authors of publication	Cherukuvada, Suryanarayan; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1752
a	12.239 ± 0.003 Å
b	15.151 ± 0.003 Å
c	5.298 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	982.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507704.cif
179613	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507704.cif
85634	2013-05-07	cif/ Adding structures of 4507704 via cif-deposit CGI script.	4507704.cif