Crystallography Open Database

Information card for entry 4301488

Preview

Coordinates	4301488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60 O6 P6 Pd
Calculated formula	C74 H60 O6 P6 Pd
SMILES	[Pd]12(P(=C(P(=O)(Oc3ccccc3)Oc3ccccc3)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)P(=C(P(=O)(Oc1ccccc1)Oc1ccccc1)[P]2(c2ccccc2)c2ccccc2)(c1ccccc1)c1ccccc1
Title of publication	Bis(diphenylphosphino)methane-Phosphonate Ligands and Their Pd(II), Ni(II) and Cu(I) Complexes. Catalytic Oligomerization of Ethylene
Authors of publication	Adel Hamada; Pierre Braunstein
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1624 - 1637
a	12.308 ± 0.0002 Å
b	21.697 ± 0.0003 Å
c	24.341 ± 0.0004 Å
α	90°
β	100 ± 0.0006°
γ	90°
Cell volume	6401.43 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0903
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179052 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/14.	4301488.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301488.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301488.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301488.cif