Crystallography Open Database

Information card for entry 7228602

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Structure parameters

Common name	tetrafluorodithietane
Chemical name	2,2,4,4-tetrafluoro-1,3-dithietane
Formula	C2 F4 S2
Calculated formula	C2 F4 S2
SMILES	C1(F)(SC(F)(F)S1)F
Title of publication	Fluorination promotes chalcogen/tetrel bonding in crystalline solids
Authors of publication	nayak, susanta K.; Kumar, Vijith; Murray, Jane; Politzer, Peter; Terraneo, Giancarlo; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	CrystEngComm
Year of publication	2017
a	7.814 ± 0.0013 Å
b	5.7599 ± 0.001 Å
c	10.8324 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	487.54 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228602.cif
198227	2017-06-29	cif/ Adding structures of 7228602 via cif-deposit CGI script.	7228602.cif