Crystallography Open Database

Information card for entry 7713245

Preview

Coordinates	7713245.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Stang's reagent
Formula	C8 H5 F3 I N O3 S
Calculated formula	C8 H5 F3 I N O3 S
SMILES	[I+](c1ccccc1)C#N.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Structural verification and new reactivity for Stang's reagent, [PhI(CN)][OTf].
Authors of publication	Bennetts, Jason D.; Barwise, Lachlan; Sharp-Bucknall, Lachlan; White, Keith F.; Hogan, Conor F.; Dutton, Jason L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	25
Pages of publication	8536 - 8539
a	5.6343 ± 0.0002 Å
b	12.3673 ± 0.0006 Å
c	16.8451 ± 0.0009 Å
α	90°
β	94.386 ± 0.004°
γ	90°
Cell volume	1170.35 ± 0.09 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284607 (current)	2023-06-29	cif/ Adding structures of 7713244, 7713245 via cif-deposit CGI script.	7713245.cif