Crystallography Open Database

Information card for entry 2312522

Preview

Coordinates	2312522.cif
Original IUCr paper	HTML

Structure parameters

Common name	Methylene bis(triflate)
Chemical name	Methanediyl bis(trifluoromethanesulfonate)
Formula	C3 H2 F6 O6 S2
Calculated formula	C3 H2 F6 O6 S2
SMILES	S(=O)(=O)(OCOS(=O)(=O)C(F)(F)F)C(F)(F)F
Title of publication	Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester.
Authors of publication	Pickl, Thomas; Zuber, Julian; Stephan, Johannes; Pöthig, Alexander
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	278 - 283
a	8.9822 ± 0.0012 Å
b	4.9413 ± 0.0006 Å
c	10.94 ± 0.0014 Å
α	90°
β	102.406 ± 0.005°
γ	90°
Cell volume	474.22 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0289
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
293983 (current)	2024-08-07	cif/ Updating files of 2312521, 2312522 Original log message: Adding full bibliography for 2312521--2312522.cif.	2312522.cif
292440	2024-06-18	cif/ Adding structures of 2312521, 2312522 via cif-deposit CGI script.	2312522.cif