Crystallography Open Database

Information card for entry 7118740

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Structure parameters

Formula	C12 H8 F10 S2
Calculated formula	C12 H8 F10 S2
SMILES	c1(cccc(c1)c1cc(ccc1)S(F)(F)(F)(F)F)S(F)(F)(F)(F)F
Title of publication	Palladium-mediated borylation of pentafluorosulfanyl functionalized compounds: the crucial role of metal fluorido complexes.
Authors of publication	Berg, Claudia; Braun, Thomas; Laubenstein, Reik; Braun, Beatrice
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	20
Pages of publication	3931 - 3934
a	12.1389 ± 0.0018 Å
b	8.7547 ± 0.0012 Å
c	13.5608 ± 0.0019 Å
α	90°
β	100.44 ± 0.005°
γ	90°
Cell volume	1417.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118740.cif
177680	2016-03-05	cif/ Updating files of 7118737, 7118738, 7118739, 7118740, 7118741, 7118742 Original log message: Adding full bibliography for 7118737--7118742.cif.	7118740.cif
176414	2016-02-13	cif/ Adding structures of 7118737, 7118738, 7118739, 7118740, 7118741, 7118742 via cif-deposit CGI script.	7118740.cif