Crystallography Open Database

Information card for entry 1551716

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Structure parameters

Formula	C66 H84 B2 N4 Ni O6
Calculated formula	C66 H84 B2 N4 Ni O6
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[O]1CC[NH]2CC[O](C)[Ni]312([NH](CC[O]3C)CCOC)[O]=CN(C)C.CN(C)C=O
Title of publication	Synthesis and Crystal Structure of a Nickel(II) Complex with Bis(2-methoxyethyl)amine
Authors of publication	YAMAGUCHI, Ryo; TASAKI, Moriya; ASATO, Eiji; SAKIYAMA, Hiroshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	5
a	11.6898 ± 0.0018 Å
b	29.013 ± 0.005 Å
c	17.856 ± 0.003 Å
α	90°
β	90.345 ± 0.002°
γ	90°
Cell volume	6055.9 ± 1.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1551716.cif
216328	2019-06-20	cif/ Adding structures of 1551716 via cif-deposit CGI script.	1551716.cif