Crystallography Open Database

Information card for entry 1550193

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Structure parameters

Formula	C45 H48 N6 Ni O2
Calculated formula	C45 H48 N6 Ni O2
SMILES	[Ni]12([n]3ccccc3)N(N=C(c3ccc(C(=[N]2Nc2ccccc2)c2ccc(cc2)C)n13)c1ccc(cc1)C)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	Reversible Homolytic Activation of Water via Metal-Ligand Cooperativity in a T-Shaped Ni(II) Complex
Authors of publication	Chang, Mu-Chieh; Jesse, Kate A.; Filatov, Alexander S.; Anderson, John S.
Journal of publication	Chemical Science
Year of publication	2019
a	11.8068 ± 0.0014 Å
b	13.0124 ± 0.0015 Å
c	13.3226 ± 0.0015 Å
α	71.802 ± 0.003°
β	84.699 ± 0.004°
γ	79.232 ± 0.004°
Cell volume	1908.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550193.cif
211811	2018-11-07	cif/ Adding structures of 1550191, 1550192, 1550193, 1550194, 1550195 via cif-deposit CGI script.	1550193.cif