Crystallography Open Database

Information card for entry 7119787

7119786 << 7119787 >> 7119788

Preview

Coordinates	7119787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 F8 I N O3 S2
Calculated formula	C15 H14 F8 I N O3 S2
SMILES	[I+](c1cnc(S(F)(F)(F)(F)F)cc1)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	SF5-Pyridylaryl-λ(3)-iodonium salts and their utility as electrophilic reagents to access SF5-pyridine derivatives in the late-stage of synthesis.
Authors of publication	Das, Prajwalita; Takada, Masahiro; Matsuzaki, Kohei; Saito, Norimichi; Shibata, Norio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	27
Pages of publication	3850 - 3853
a	8.39686 ± 0.00015 Å
b	21.2421 ± 0.0004 Å
c	23.0334 ± 0.0005 Å
α	90°
β	90.312 ± 0.0007°
γ	90°
Cell volume	4108.34 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0277
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194952 (current)	2017-04-05	cif/ Updating files of 7119787 Original log message: Adding full bibliography for 7119787.cif.	7119787.cif
194140	2017-03-10	cif/ Adding structures of 7119787 via cif-deposit CGI script.	7119787.cif