Crystallography Open Database

Information card for entry 4109136

Preview

Structure parameters

Formula	C32 H46 N2 Ni O2
Calculated formula	C32 H46 N2 Ni O2
SMILES	c12c(C(C)(C)C)cc(cc1C=[N]1[Ni]3(O2)[N](=Cc2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O3)CC1)C(C)(C)C
Title of publication	Syntheses and Electronic Structures of One-Electron-Oxidized Group 10 Metal(II)-(Disalicylidene)diamine Complexes (Metal = Ni, Pd, Pt)
Authors of publication	Yuichi Shimazaki; Tatsuo Yajima; Fumito Tani; Satoru Karasawa; Koichi Fukui; Yoshinori Naruta; Osamu Yamauchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2559 - 2568
a	26.287 ± 0.006 Å
b	10.919 ± 0.003 Å
c	10.265 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2946.3 ± 1.4 Å³
Cell temperature	133.2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	0.816
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109136.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109136.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109136.cif
57890	2012-05-23	cif/ Adding structures of 4109136 via cif-deposit CGI script.	4109136.cif