Crystallography Open Database

Information card for entry 4131136

Preview

Structure parameters

Formula	C22 H24 B2 Co F8 N6
Calculated formula	C22 H24 B2 Co F8 N6
SMILES	[Co]123([N](Cc4cccc[n]24)(Cc2[n]1cccc2)Cc1[n]3cccc1)[N]#CC.[B](F)(F)(F)[F-].CC#N.[B](F)(F)(F)[F-]
Title of publication	Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations.
Authors of publication	Woods, Toby J.; Ballesteros-Rivas, María F; Gómez-Coca, Silvia; Ruiz, Eliseo; Dunbar, Kim R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	50
Pages of publication	16407 - 16416
a	18.536 ± 0.012 Å
b	10.609 ± 0.007 Å
c	14.294 ± 0.009 Å
α	90°
β	110.734 ± 0.007°
γ	90°
Cell volume	2629 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131136.cif
241424	2019-11-25	cif/ Adding structures of 4131136, 4131137, 4131138, 4131139, 4131140, 4131141 via cif-deposit CGI script.	4131136.cif