Crystallography Open Database

Information card for entry 4072963

Preview

Coordinates	4072963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43 O3 P2 Pd
Calculated formula	C25 H43 O3 P2 Pd
SMILES	[Pd]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=O)O
Title of publication	Synthesis and Reactivity of (PCP) Palladium Hydroxy Carbonyl and Related Complexes toward CO2and Phenylacetylene
Authors of publication	Johansson, Roger; Wendt, Ola F.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	9
Pages of publication	2426
a	15.785 ± 0.0003 Å
b	16.3154 ± 0.0004 Å
c	21.8306 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5622.22 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
178618 (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 4/07/29.	4072963.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072963.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072963.cif
46087	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072963, 4072964, 4072965 via cif-deposit CGI script.	4072963.cif