Crystallography Open Database

Information card for entry 4344458

Preview

Coordinates	4344458.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dodecafluorido_dodecaboranate(-2)
Chemical name	Bis(cobaltocenium)_dodecafluorido_dodecaboranate_aceton
Formula	C23 H20 B12 Co2 F12 O
Calculated formula	C23 H20 B12 Co2 F12 O
Title of publication	Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12.
Authors of publication	Malischewski, Moritz; Bukovsky, Eric V.; Strauss, Steven H.; Seppelt, Konrad
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11563 - 11566
a	19.6 ± 0.02 Å
b	19.585 ± 0.019 Å
c	16.583 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	6366 ± 10 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173575 (current)	2016-01-06	cif/ Updating files of 4344457, 4344458 Original log message: Adding full bibliography for 4344457--4344458.cif.	4344458.cif
170543	2015-11-26	cif/ Adding structures of 4344458 via cif-deposit CGI script.	4344458.cif