Crystallography Open Database

Information card for entry 1554843

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Structure parameters

Common name	1a
Formula	C16 H23 Cl F6 N3 O2 P
Calculated formula	C16 H23 Cl F6 N3 O2 P
SMILES	C(=C(\N(C)C)Cl)(\C(=[N+](C)C)N(C)C)OC(=O)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Stable dicationic dioxoliums and fate of their dioxolyl radicals
Authors of publication	Devillard, Marc; Regnier, Vianney; Pecaut, Jacques; Martin, David
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3184
a	10.7226 ± 0.0003 Å
b	12.3939 ± 0.0003 Å
c	15.6108 ± 0.0004 Å
α	90°
β	92.991 ± 0.003°
γ	90°
Cell volume	2071.77 ± 0.09 Å³
Cell temperature	123 ± 40 K
Ambient diffraction temperature	123 ± 40 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554843.cif
238151	2019-11-24	cif/ Adding structures of 1554843, 1554844, 1554845, 1554846, 1554847, 1554848, 1554849, 1554850, 1554851, 1554852, 1554853, 1554854 via cif-deposit CGI script.	1554843.cif