Crystallography Open Database

Information card for entry 1554850

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Structure parameters

Common name	6a
Formula	C16 H23 F12 N3 O2 P2
Calculated formula	C16 H23 F12 N3 O2 P2
SMILES	c1([o+]c(c(C(=[N+](C)C)N(C)C)o1)N(C)C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[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	10.5891 ± 0.0002 Å
b	16.2883 ± 0.0004 Å
c	13.903 ± 0.0003 Å
α	90°
β	102.985 ± 0.002°
γ	90°
Cell volume	2336.65 ± 0.09 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1554850.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.	1554850.cif