Crystallography Open Database

Information card for entry 7060029

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Structure parameters

Formula	C18 H15 F6 N S
Calculated formula	C18 H15 F6 N S
Title of publication	A stable, highly oxidizing radical cation
Authors of publication	Attanayake, N. Harsha; Kaur, Aman Preet; Suduwella, T. Malsha; Elliott, Corrine F.; Parkin, Sean R.; Odom, Susan A.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	42
Pages of publication	18138 - 18148
a	8.5498 ± 0.0002 Å
b	12.3492 ± 0.0004 Å
c	16.6921 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1762.41 ± 0.09 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301852 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure.	7060029.cif
258905	2020-11-06	cif/ Updating files of 7060029, 7060030, 7060031, 7060032 Original log message: Adding full bibliography for 7060029--7060032.cif.	7060029.cif
258266	2020-10-09	cif/ Adding structures of 7060029, 7060030, 7060031, 7060032 via cif-deposit CGI script.	7060029.cif