Crystallography Open Database

Information card for entry 1551573

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Structure parameters

Formula	C34 H48 N4 Ni4 O10
Calculated formula	C34 H48 N4 Ni4 O10
SMILES	c12c(cccc1)C=[N]1C[C@@H]3[O]4[Ni]561([O]2[Ni]127[N](C[C@H]8C[N]9=Cc%10c(cccc%10)[O]%10[Ni]4%11([N](C3)=C(C)C=C(O%11)C)[O]5(C)[Ni]9%10([O]18)([O]67C)[OH]C)=C(C)C=C(O2)C)[OH]C
Title of publication	Tetranuclear Nickel(II) Complex with an Unsymmetrical Pentadentate Schiff-base Ligand Having a Defective Double-Cubane Core
Authors of publication	MIKURIYA, Masahiro; TAKEUCHI, Masahiro; YOSHIOKA, Daisuke
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	31
a	12.154 ± 0.003 Å
b	11.821 ± 0.003 Å
c	15.945 ± 0.004 Å
α	90°
β	112.214 ± 0.003°
γ	90°
Cell volume	2120.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.06
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	1551573.cif
216183	2019-06-20	cif/ Adding structures of 1551573 via cif-deposit CGI script.	1551573.cif