Crystallography Open Database

Information card for entry 7216195

Preview

Coordinates	7216195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl Cu N3 O4
Calculated formula	C18 H18 Cl Cu N3 O4
SMILES	[Cu]12(Cl)([NH2][C@@H](C(=O)O1)c1ccc(cc1)O)[n]1c(c3[n]2cccc3)cccc1.O
Title of publication	A critical look on the nature of the intra-molecular interligand π,π-stacking interaction in mixed-ligand copper(II) complexes of aromatic side-chain amino acidates and α,α'-diimines
Authors of publication	Mukhopadhyay, Uday; Choquesillo-Lazarte, Duane; Niclós-Gutiérrez, Juan; Bernal, Ivan
Journal of publication	CrystEngComm
Year of publication	2004
Journal volume	6
Journal issue	102
Pages of publication	627 - 632
a	5.688 ± 0.002 Å
b	7.57 ± 0.002 Å
c	21.55 ± 0.004 Å
α	85.59 ± 0.02°
β	84.57 ± 0.03°
γ	79.43 ± 0.02°
Cell volume	906.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0161
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0383
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
275109 (current)	2022-05-06	cif/7/21/61/ Updated bibliographic information in entries 7216194-7216195.	7216195.cif
180492	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216195.cif
114636	2014-05-28	cif/ Adding structures of 7216194, 7216195 via cif-deposit CGI script.	7216195.cif