Crystallography Open Database

Information card for entry 1512127

Preview

Coordinates	1512127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 Cl2 Fe N2 O P Pd
Calculated formula	C29 H29 Cl2 Fe N2 O P Pd
SMILES	[Pd]1(Cl)([N](=P(c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([cH]2[cH]6[cH]5[cH]34)[cH]2[cH]%10[cH]9[cH]8[cH]72)Cc2[n]1cccc2)Cl.OC
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	9.942 ± 0.002 Å
b	11.73 ± 0.002 Å
c	13.316 ± 0.003 Å
α	85.63 ± 0.03°
β	81.75 ± 0.03°
γ	65.43 ± 0.03°
Cell volume	1397.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1512127.cif
87837	2013-08-27	cif/ Adding structures of 1512127 via cif-deposit CGI script.	1512127.cif