Crystallography Open Database

Information card for entry 1545678

Preview

Coordinates	1545678.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[?5:Cs(diglyme)?6-K:?3-K(diglyme)(corannulene trianion)]
Formula	C32 H38 Cs K2 O6
Calculated formula	C32 H38 Cs K2 O6
Title of publication	Tuning the separation and coupling of corannulene trianion-radicals through sizable alkali metal belts
Authors of publication	Spisak, Sarah N.; Rogachev, Andrey Yu.; Zabula, Alexander V.; Filatov, Alexander S.; Clérac, Rodolphe; Petrukhina, Marina A.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3137
a	9.8938 ± 0.0009 Å
b	13.3712 ± 0.0012 Å
c	15.521 ± 0.0014 Å
α	64.492 ± 0.001°
β	78.484 ± 0.001°
γ	71.755 ± 0.001°
Cell volume	1755 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
194904 (current)	2017-04-04	cif/ Adding structures of 1545678 via cif-deposit CGI script.	1545678.cif