Crystallography Open Database

Information card for entry 1554854

Preview

Coordinates	1554854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47.66 F12 N6.5 O4.08 P2
Calculated formula	C33 H47.659 F12 N6.5 O4.0795 P2
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	12.1931 ± 0.0003 Å
b	15.3991 ± 0.0004 Å
c	22.7102 ± 0.0005 Å
α	95.65 ± 0.002°
β	102.392 ± 0.002°
γ	94.7722 ± 0.0019°
Cell volume	4120.61 ± 0.18 Å³
Cell temperature	149.95 ± 0.1 K
Ambient diffraction temperature	149.95 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
238151 (current)	2019-11-24	cif/ Adding structures of 1554843, 1554844, 1554845, 1554846, 1554847, 1554848, 1554849, 1554850, 1554851, 1554852, 1554853, 1554854 via cif-deposit CGI script.	1554854.cif