Crystallography Open Database

Information card for entry 4106142

Preview

Coordinates	4106142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 F4 N2 Pd
Calculated formula	C25 H28 F4 N2 Pd
SMILES	[Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(c1ccc(F)cc1)C(F)(F)F
Title of publication	Mechanistic and Computational Studies of Oxidatively-Induced Aryl-CF3 Bond-Formation at Pd: Rational Design of Room Temperature Aryl Trifluoromethylation
Authors of publication	Nicholas D. Ball; J. Brannon Gary; Yingda Ye; Melanie S. Sanford
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7577 - 7584
a	9.4386 ± 0.0008 Å
b	12.6588 ± 0.001 Å
c	20.9666 ± 0.0018 Å
α	81.3678 ± 0.0013°
β	77.0299 ± 0.0013°
γ	70.7556 ± 0.0013°
Cell volume	2296.9 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106142.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106142.cif
52933	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106142 via cif-deposit CGI script.	4106142.cif