Crystallography Open Database

Information card for entry 4350681

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Structure parameters

Formula	C56 H32 Co N18
Calculated formula	C56 H32 Co N18
SMILES	c1(c2c3c4cccc[n]4[Co]456([n]7ccccc7c7c(c8ccccn8)nc(c8ccccn8)c(c8cccc[n]58)[n]47)[n]3c(c(c3ccccn3)n2)c2cccc[n]62)ccccn1.C(#N)[C-](C#N)C#N.C(#N)[C-](C#N)C#N
Title of publication	High-temperature spin crossover in a mononuclear six-coordinate cobalt(II) complex.
Authors of publication	Palion-Gazda, Joanna; Świtlicka-Olszewska, Anna; Machura, Barbara; Grancha, Thais; Pardo, Emilio; Lloret, Francesc; Julve, Miguel
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10009 - 10011
a	8.9397 ± 0.0002 Å
b	16.202 ± 0.0004 Å
c	17.6187 ± 0.0006 Å
α	78.96 ± 0.003°
β	87.312 ± 0.002°
γ	77.093 ± 0.002°
Cell volume	2441.38 ± 0.12 Å³
Cell temperature	293 ± 0.2 K
Ambient diffraction temperature	293 ± 0.2 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	0.0601
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301841 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure.	4350681.cif
239984	2019-11-25	cif/ Adding structures of 4350681 via cif-deposit CGI script.	4350681.cif