Crystallography Open Database

Information card for entry 1552376

Preview

Coordinates	1552376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 Al Cl3 F36 O4 Se
Calculated formula	C15.996 Al Cl3 F35.994 O3.999 Se0.999
SMILES	[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Se+](Cl)(Cl)Cl
Title of publication	First Experimental Evidence for the Elusive Tetrahedral Cations [EP3]+ in the Condensed Phase
Authors of publication	Weis, Philippe; Röhner, David C.; Prediger, Richard; Butschke, Burkhard; Scherer, Harald; Weber, Stefan; Krossing, Ingo
Journal of publication	Chemical Science
Year of publication	2019
a	16.5135 ± 0.0007 Å
b	31.9553 ± 0.0016 Å
c	19.1323 ± 0.0009 Å
α	90°
β	105.965 ± 0.001°
γ	90°
Cell volume	9706.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1552376.cif
219136	2019-10-08	cif/ Adding structures of 1552373, 1552374, 1552375, 1552376, 1552377 via cif-deposit CGI script.	1552376.cif