Crystallography Open Database

Information card for entry 1512128

Preview

Coordinates	1512128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl5 N2 P Pd
Calculated formula	C25 H22 Cl5 N2 P Pd
SMILES	[Pd]1([n]2c(cccc2)C[N]1=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.ClC(Cl)Cl
Title of publication	Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights
Authors of publication	Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María
Journal of publication	Journal of Medicinal Chemistry
Year of publication	2013
Journal volume	56
Journal issue	14
Pages of publication	5806
a	13.102 ± 0.003 Å
b	14.328 ± 0.003 Å
c	15.347 ± 0.003 Å
α	90°
β	111.72 ± 0.03°
γ	90°
Cell volume	2676.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0593
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
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.	1512128.cif
87838	2013-08-27	cif/ Adding structures of 1512128 via cif-deposit CGI script.	1512128.cif