Crystallography Open Database

Information card for entry 4134004

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Structure parameters

Formula	C32 H22 F8 N2 O4 S2
Calculated formula	C32 H22 F8 N2 O4 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.FC(F)([n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Frustrated Lewis pair meditated selective single fluoride substitution in trifluoromethyl groups.
Authors of publication	Mandal, Dipendu; Gupta, Richa; Jaiswal, Amit K.; Young, Rowan D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.4071 ± 0.0005 Å
b	16.7792 ± 0.0006 Å
c	13.6377 ± 0.0005 Å
α	90°
β	95.202 ± 0.002°
γ	90°
Cell volume	3055.31 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	6
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	0.0585
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134004.cif
247141	2020-01-24	cif/ Adding structures of 4134004 via cif-deposit CGI script.	4134004.cif