Crystallography Open Database

Information card for entry 4347597

Preview

Structure parameters

Formula	C34 H22 Br2 Co N2 O2
Calculated formula	C34 H22 Br2 Co N2 O2
SMILES	[Co]12([N](=Cc3c(ccc4ccccc34)O1)c1ccc(Br)cc1)[N](=Cc1c(ccc3ccccc13)O2)c1ccc(Br)cc1
Title of publication	Cobalt(II)-Based Single-Ion Magnets with Distorted Pseudotetrahedral [N2O2] Coordination: Experimental and Theoretical Investigations.
Authors of publication	Ziegenbalg, Sven; Hornig, David; Görls, Helmar; Plass, Winfried
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	8
Pages of publication	4047 - 4058
a	9.5554 ± 0.0003 Å
b	25.465 ± 0.0009 Å
c	5.6861 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1383.59 ± 0.07 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133.15 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347597.cif
232398	2019-11-23	cif/ Adding structures of 4347597 via cif-deposit CGI script.	4347597.cif