Crystallography Open Database

Information card for entry 4326656

Preview

Coordinates	4326656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 Cl8 N4 P2 Pd
Calculated formula	C38 H30 Cl8 N4 P2 Pd
SMILES	[Pd]1([P](c2nccn2c2ccccc2n2ccnc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Flexible Diphosphine Ligands with Overall Charges of 0, +1, and +2: Critical Role of the Electrostatics in Favoring Trans over Cis Coordination
Authors of publication	Yves Canac; Nathalie Debono; Christine Lepetit; Carine Duhayon; Remi Chauvin
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10810 - 10819
a	12.7655 ± 0.0004 Å
b	16.829 ± 0.0005 Å
c	18.7918 ± 0.0006 Å
α	90°
β	94.954 ± 0.003°
γ	90°
Cell volume	4022 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0783
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for all reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0343
Weighted residual factors for all reflections included in the refinement	0.0347
Goodness-of-fit parameter for all reflections included in the refinement	1.1326
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4326656.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326656.cif
49430	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326656 via cif-deposit CGI script.	4326656.cif