Crystallography Open Database

Information card for entry 1512249

Preview

Coordinates	1512249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 Cl Cu N6 O P
Calculated formula	C24 H27 Cl Cu N6 O P
SMILES	[Cu]1(Cl)([P](CCC#N)(CCC#N)CCC#N)[n]2cccc3c2c2[n]1cccc2cc3.O=CN(C)C
Title of publication	Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.
Authors of publication	Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina
Journal of publication	Journal of medicinal chemistry
Year of publication	2013
Journal volume	56
Journal issue	18
Pages of publication	7416 - 7430
a	8.343 ± 0.005 Å
b	15.605 ± 0.005 Å
c	20.06 ± 0.005 Å
α	90°
β	95.36 ± 0.005°
γ	90°
Cell volume	2600.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512249.cif
89032	2013-10-09	cif/ Adding structures of 1512249, 1512250 via cif-deposit CGI script.	1512249.cif