Crystallography Open Database

Information card for entry 7713244

Preview

Coordinates	7713244.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyridine dicarbonitrile triflate
Formula	C8 H4 F3 N3 O3 S
Calculated formula	C8 H4 F3 N3 O3 S
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	8.1624 ± 0.0001 Å
b	19.0919 ± 0.0003 Å
c	6.7941 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1058.76 ± 0.03 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7713244.cif