Crystallography Open Database

Information card for entry 4326652

Preview

Coordinates	4326652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 Cl2 F3 N4 O6 P2 Pd S
Calculated formula	C38 H31 Cl2 F3 N4 O6 P2 Pd S
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	9.342 ± 0.0004 Å
b	26.2671 ± 0.0008 Å
c	17.422 ± 0.0005 Å
α	90°
β	93.916 ± 0.005°
γ	90°
Cell volume	4265.2 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	9
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	0.0981
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for all reflections	0.0775
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	0.9586
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.	4326652.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326652.cif
49426	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326652 via cif-deposit CGI script.	4326652.cif