Crystallography Open Database

Information card for entry 4087354

Preview

Coordinates	4087354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H8 Co4 O12
Calculated formula	C21 H8 Co4 O12
SMILES	[Co]12([Co]3([C]1(C14CC(C1)(C4)[C]14[Co]5([Co]1([CH]=45)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])=[CH]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Molecular Rods Combiningo-Carborane and Bicyclo[1.1.1]pentane Cages: An Insertion of the Triple Bond Located Next to a Highly Strained Cage
Authors of publication	Kaleta, Jiří; Janoušek, Zbyněk; Nečas, Marek; Mazal, Ctibor
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	5
Pages of publication	967
a	7.002 ± 0.0004 Å
b	12.7969 ± 0.0006 Å
c	14.5847 ± 0.0006 Å
α	105.088 ± 0.004°
β	93.362 ± 0.004°
γ	100.703 ± 0.004°
Cell volume	1231.94 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0315
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
236754 (current)	2019-11-24	cif/ Adding structures of 4087354, 4087355, 4087356, 4087357, 4087358, 4087359 via cif-deposit CGI script.	4087354.cif