Crystallography Open Database

Information card for entry 7004882

Preview

Coordinates	7004882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl Cu N5 O9
Calculated formula	C21 H20 Cl Cu N5 O9
SMILES	[Cu]12([n]3c(c4[n]1ccc(C(=O)N)c4)cc(C(=O)N)cc3)OC(=O)[C@@H]([NH2]2)Cc1ccccc1.Cl(=O)(=O)(=O)[O-].O
Title of publication	Pi-pi stacking assisted binding of aromatic amino acids by copper(II)-aromatic diimine complexes. Effects of ring substituents on ternary complex stability.
Authors of publication	Yajima, Tatsuo; Takamido, Reiko; Shimazaki, Yuichi; Odani, Akira; Nakabayashi, Yasuo; Yamauchi, Osamu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	3
Pages of publication	299 - 307
a	9.9415 ± 0.0008 Å
b	11.9758 ± 0.0007 Å
c	10.0268 ± 0.0008 Å
α	90°
β	94.766 ± 0.007°
γ	90°
Cell volume	1189.64 ± 0.15 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7004882.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004882.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004882.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7004882.cif