Crystallography Open Database

Information card for entry 1551724

Preview

Structure parameters

Formula	C66 H82 B2 N6 Ni O6
Calculated formula	C66 H82 B2 N6 Ni O6
SMILES	[Ni]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Crystal Structure of a Hexa-DMF Nickel(II) Complex that Belongs to an S6 Point Group
Authors of publication	YAMAGUCHI, Ryo; YAMASAKI, Mikio; SAKIYAMA, Hiroshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	71
a	30.2714 ± 0.0005 Å
b	9.26438 ± 0.0001 Å
c	22.0462 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6182.76 ± 0.17 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1551724.cif
216336	2019-06-20	cif/ Adding structures of 1551724 via cif-deposit CGI script.	1551724.cif