Crystallography Open Database

Information card for entry 4101839

Preview

Coordinates	4101839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 F O2 P Pd Si
Calculated formula	C27 H44 F O2 P Pd Si
SMILES	[Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C)(C)c1ccc(OC)cc1)c1ccc(F)cc1
Title of publication	Mechanistic Duality in Palladium-Catalyzed Cross-Coupling Reactions of Aryldimethylsilanolates. Intermediacy of an 8-Si-4 Arylpalladium(II) Silanolate
Authors of publication	Scott E. Denmark; Russell C. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1243 - 1245
a	25.0154 ± 0.0013 Å
b	11.3144 ± 0.0006 Å
c	22.0186 ± 0.0011 Å
α	90°
β	109.649 ± 0.002°
γ	90°
Cell volume	5869.1 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0429
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178764 (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 4/10/18.	4101839.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101839.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101839.cif
24658	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101839 via cif-deposit CGI script.	4101839.cif