Crystallography Open Database

Information card for entry 4110957

Preview

Coordinates	4110957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 F3 O P2 Pd
Calculated formula	C46 H37 F3 O P2 Pd
SMILES	[Pd]1([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C(F)(F)F)c1ccccc1
Title of publication	Facile Ar-CF3 Bond Formation at Pd. Strikingly Different Outcomes of Reductive Elimination from [(Ph3P)2Pd(CF3)Ph] and [(Xantphos)Pd(CF3)Ph]
Authors of publication	Vladimir V. Grushin; William J. Marshall
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12644 - 12645
a	11.6282 ± 0.001 Å
b	12.3479 ± 0.001 Å
c	14.1823 ± 0.0013 Å
α	100.989 ± 0.002°
β	92.266 ± 0.002°
γ	105.52 ± 0.001°
Cell volume	1917.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110957.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110957.cif
60006	2012-06-14	cif/ Adding structures of 4110957 via cif-deposit CGI script.	4110957.cif