Crystallography Open Database

Information card for entry 4027593

Preview

Coordinates	4027593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H44 Cu4 I4 N4
Calculated formula	C20 H44 Cu4 I4 N4
SMILES	[I]12[Cu]3456([I]7[Cu]89%104([I]4[Cu]1579([NH]1CCCCC1)[Cu]26%104([I]38)[NH]1CCCCC1)[NH]1CCCCC1)[NH]1CCCCC1
Title of publication	Aerobic Oxidative Amidation of Aromatic and Cinnamic Aldehydes with Secondary Amines by CuI/2-Pyridonate Catalytic System
Authors of publication	Mingwen Zhu; Ken-ichi Fujita; Ryohei Yamaguchi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9102 - 9109
a	14.6652 ± 0.0005 Å
b	14.6652 ± 0.0005 Å
c	7.5699 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1628.04 ± 0.1 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.0337
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027593.cif
81678	2013-04-16	cif/ Adding structures of 4027593 via cif-deposit CGI script.	4027593.cif