Crystallography Open Database

Information card for entry 7154463

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Structure parameters

Formula	C21 H16 F8 S
Calculated formula	C21 H16 F8 S
SMILES	S(F)(F)(F)(F)(F)c1c(C)c2c(c3c4c(ccc3C)ccc(C)c24)c(C)c1C(F)(F)F
Title of publication	Simultaneous introduction of trifluoromethyl and λ(6)-pentafluorosulfanyl substituents using F5S-C[triple bond, length as m-dash]C-CF3 as a dienophile.
Authors of publication	Duda, Blazej; Lentz, Dieter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	20
Pages of publication	5625 - 5628
a	16.519 ± 0.006 Å
b	12.951 ± 0.005 Å
c	17.522 ± 0.006 Å
α	90°
β	106.652 ± 0.007°
γ	90°
Cell volume	3591 ± 2 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154463.cif
138838	2015-06-07	cif/ Updating files of 7154462, 7154463 Original log message: Adding full bibliography for 7154462--7154463.cif.	7154463.cif
135990	2015-05-09	cif/ Adding structures of 7154462, 7154463 via cif-deposit CGI script.	7154463.cif