Crystallography Open Database

Information card for entry 4349759

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Structure parameters

Common name	[(PZ5Me2)Co(OH2)](OTf)2
Chemical name	aqua(2,6-bis(1,1-bis(2-pyrazyl)ethyl)pyrazine)cobalt(II) trifluoromethanesulfonate
Formula	C32 H31 Co F6 N13 O7 S2
Calculated formula	C32 H31 Co F6 N13 O7 S2
SMILES	C(#N)C.C(#N)C.C(#N)C.[OH2][Co]1234[n]5ccncc5C(C)(c5cncc[n]15)c1cncc(C(C)(c5cncc[n]35)c3cncc[n]43)[n]21.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis of a pentadentate, polypyrazine ligand and its application in cobalt-catalyzed hydrogen production
Authors of publication	Chen, Lizhu; Khadivi, Amir; Singh, Manpreet; Jurss, Jonah W.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	10
Pages of publication	1649
a	13.9091 ± 0.0007 Å
b	18.0464 ± 0.0009 Å
c	16.7575 ± 0.0008 Å
α	90°
β	113.296 ± 0.002°
γ	90°
Cell volume	3863.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0747
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4349759.cif
235801	2019-11-24	cif/ Adding structures of 4349759 via cif-deposit CGI script.	4349759.cif