Crystallography Open Database

Information card for entry 4110955

Preview

Coordinates	4110955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 F O P2 Pd
Calculated formula	C45 H37 F O P2 Pd
SMILES	[Pd]1([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(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	11.3897 ± 0.0008 Å
b	11.2044 ± 0.0008 Å
c	28.4508 ± 0.0019 Å
α	90°
β	96.773 ± 0.001°
γ	90°
Cell volume	3605.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0482
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4110955.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110955.cif
60002	2012-06-14	cif/ Adding structures of 4110955 via cif-deposit CGI script.	4110955.cif