Crystallography Open Database

Information card for entry 4075657

Preview

Coordinates	4075657.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PdCl(C3H5)(3,5-di-t-butylphenyl-MOP)]
Formula	C51 H54 Cl P Pd
Calculated formula	C51 H54 Cl P Pd
SMILES	[Pd]12([P](c3c(c4c(cc3)cccc4)c3c4c(ccc3)cccc4)(c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)(Cl)C[CH]2=[CH2]1
Title of publication	Bonding in Palladium(II) and Platinum(II) Allyl MeO- and H-MOP Complexes. Subtle Differences via13C NMR
Authors of publication	Kumar, P. G. Anil; Dotta, Pascal; Hermatschweiler, René; Pregosin, Paul S.; Albinati, Alberto; Rizzato, Silvia
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1306
a	10.2757 ± 0.0007 Å
b	20.0438 ± 0.0014 Å
c	22.3224 ± 0.0015 Å
α	90 ± 0.002°
β	90 ± 0.002°
γ	90 ± 0.002°
Cell volume	4597.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178645 (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 4/07/56.	4075657.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075657.cif
50606	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075657 via cif-deposit CGI script.	4075657.cif