Crystallography Open Database

Information card for entry 4317709

Preview

Coordinates	4317709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu(PEA)(H2O)Cl
Formula	C18 H17 Cl Cu N4 O2
Calculated formula	C18 H17 Cl Cu N4 O2
SMILES	[Cu]12(Cl)([OH2])[n]3ccccc3C(=O)N1C(c1[n]2cccc1)Cc1ncccc1
Title of publication	Chiral Monomeric and Homochiral Dimeric Copper(II) Complexes of a New Chiral Ligand, N-(1,2-Bis(2-pyridyl)ethyl)pyridine-2-carboxamide: An Example of Molecular Self-Recognition
Authors of publication	John M. Rowland; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1545 - 1549
a	8.858 ± 0.0007 Å
b	17.1 ± 0.0014 Å
c	23.528 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3563.8 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317709.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317709.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317709.cif
13987	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317709 via cif-deposit CGI script.	4317709.cif