Crystallography Open Database

Information card for entry 1512250

Preview

Coordinates	1512250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 Br Cu N9 O2 P
Calculated formula	C29 H34 Br Cu N9 O2 P
SMILES	[Cu]1(Br)([P](CCC#N)(CCC#N)CCC#N)[n]2cccc3c4nccnc4c4ccc[n]1c4c23.O=CN(C)C.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	39.605 ± 0.008 Å
b	14.234 ± 0.003 Å
c	11.434 ± 0.002 Å
α	90°
β	96.11 ± 0.03°
γ	90°
Cell volume	6409 ± 2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1512250.cif
89032	2013-10-09	cif/ Adding structures of 1512249, 1512250 via cif-deposit CGI script.	1512250.cif