Crystallography Open Database

Information card for entry 1554852

Preview

Coordinates	1554852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.33 H52.53 Cl2.12 F6 N3 O2.44 P
Calculated formula	C30.323 H52.528 Cl2.118 F6 N3 O2.441 P
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	9.5322 ± 0.0004 Å
b	18.6061 ± 0.0007 Å
c	21.1198 ± 0.0011 Å
α	83.275 ± 0.004°
β	88.086 ± 0.004°
γ	80.993 ± 0.003°
Cell volume	3673.7 ± 0.3 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1554
Residual factor for significantly intense reflections	0.1108
Weighted residual factors for significantly intense reflections	0.2715
Weighted residual factors for all reflections included in the refinement	0.2951
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1554852.cif