Crystallography Open Database

Information card for entry 4110962

Preview

Coordinates	4110962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H64 O2 P4 Pd
Calculated formula	C78 H64 O2 P4 Pd
SMILES	c12c3cccc1C(c1c(O2)c([P](c2ccccc2)([Pd]2([P]3(c3ccccc3)c3ccccc3)[P](c3c4c(ccc3)C(c3cccc([P]2(c2ccccc2)c2ccccc2)c3O4)(C)C)(c2ccccc2)c2ccccc2)c2ccccc2)ccc1)(C)C
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	17.7357 ± 0.0013 Å
b	18.2365 ± 0.0013 Å
c	18.8081 ± 0.0013 Å
α	90°
β	97.152 ± 0.002°
γ	90°
Cell volume	6035.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0532
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4110962.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110962.cif
60016	2012-06-14	cif/ Adding structures of 4110962 via cif-deposit CGI script.	4110962.cif