Crystallography Open Database

Information card for entry 4030348

Preview

Coordinates	4030348.cif
External links	PubChem

Structure parameters

Formula	C3 H2 F6 O4 S2
Calculated formula	C3 H2 F6 O4 S2
SMILES	S(=O)(=O)(CS(=O)(=O)C(F)(F)F)C(F)(F)F
Title of publication	Novel layered structures in metal salts of bis(sulfonyl) methanes
Authors of publication	Desmarteau, D. D.; Pennington, W. T.; Sung, K.-S.; Zhu, S.-Z.; Scott, R.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1991
Journal volume	28
Pages of publication	905 - 917
a	5.429 ± 0.001 Å
b	9.24 ± 0.002 Å
c	9.298 ± 0.002 Å
α	90°
β	106.79 ± 0.02°
γ	90°
Cell volume	446.54 ± 0.17 Å³
Ambient diffraction temperature	294 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0501
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030348.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030348.cif
128827	2014-12-18	cif/ Adding structures of 4030348 via cif-deposit CGI script.	4030348.cif