Crystallography Open Database

Information card for entry 4078738

Preview

Coordinates	4078738.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Pd2(allyl)2(dppcb)](PF6)2
Formula	C59 H54 Cl2 F12 P6 Pd2
Calculated formula	C59 H54 Cl2 F12 P6 Pd2
Title of publication	Regioselective Hydromethoxycarbonylation of Terminal Alkynes Catalyzed by Palladium(II)‒Tetraphos Complexes
Authors of publication	Oberhauser, Werner; Ienco, Andrea; Vizza, Francesco; Trettenbrein, Barbara; Oberhuber, Dennis; Strabler, Christof; Ortner, Teresa; Brüggeller, Peter
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	13
Pages of publication	4832
a	34.4649 ± 0.0002 Å
b	10.3378 ± 0.0003 Å
c	24.0599 ± 0.0003 Å
α	90°
β	131.823 ± 0.0009°
γ	90°
Cell volume	6388.2 ± 0.2 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178676 (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 4/07/87.	4078738.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078738.cif
66381	2012-09-09	cif/ Adding structures of 4078736, 4078737, 4078738, 4078739 via cif-deposit CGI script.	4078738.cif