Crystallography Open Database

Information card for entry 4120944

4120943 << 4120944 >> 4120945

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Structure parameters

Formula	C30 H52 K N2 Ni Si2
Calculated formula	C30 H52 K N2 Ni Si2
SMILES	c1(c(cccc1C(C)C)C(C)C)N([Si](C)(C)C)[Ni]N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C.[K+]
Title of publication	A Structurally Rigid Bis(amido) Ligand Framework in Low-Coordinate Ni(I), Ni(II), and Ni(III) Analogues Provides Access to a Ni(III) Methyl Complex via Oxidative Addition
Authors of publication	Michael I. Lipschutz; Xinzheng Yang; Ruchira Chatterjee; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15298 - 15301
a	13.3749 ± 0.0009 Å
b	13.3774 ± 0.0009 Å
c	18.2349 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3262.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120944.cif
178986	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120944.cif
107053	2014-03-17	cif/ Adding structures of 4120944 via cif-deposit CGI script.	4120944.cif