Crystallography Open Database

Information card for entry 4131140

Preview

Coordinates	4131140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br2 Co N4
Calculated formula	C18 H18 Br2 Co N4
SMILES	C1c2cccc[n]2[Co]23([N]1(Cc1cccc[n]21)Cc1cccc[n]31)Br.[Br-]
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	12.626 ± 0.004 Å
b	12.626 ± 0.004 Å
c	12.626 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2012.8 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
241424 (current)	2019-11-25	cif/ Adding structures of 4131136, 4131137, 4131138, 4131139, 4131140, 4131141 via cif-deposit CGI script.	4131140.cif