Crystallography Open Database

Information card for entry 4078969

Preview

Coordinates	4078969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N4 O3 P Pd
Calculated formula	C18 H23 N4 O4 P Pd
SMILES	[Pd]12(OC(=CC(=[O]1)C)C)[N](=P13CN4CN(C3)CN(C1)C4)C(=O)c1ccccc21.O
Title of publication	Organometallic Palladium Complexes with a Water-Soluble Iminophosphorane Ligand as Potential Anticancer Agents.
Authors of publication	Carreira, Monica; Calvo-Sanjuán, Rubén; Sanaú, Mercedes; Marzo, Isabel; Contel, María
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5772 - 5781
a	9.582 ± 0.0019 Å
b	20.496 ± 0.004 Å
c	10.647 ± 0.002 Å
α	90°
β	106.92 ± 0.03°
γ	90°
Cell volume	2000.5 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178678 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89.	4078969.cif
113453	2014-05-12	cif/ Updating files of 4078969 Original log message: Adding full bibliography for 4078969.cif.	4078969.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078969.cif
66456	2012-09-09	cif/ Adding structures of 4078969 via cif-deposit CGI script.	4078969.cif