Crystallography Open Database

Information card for entry 4123686

Preview

Coordinates	4123686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 O P2 Pd Si
Calculated formula	C44 H46 O P2 Pd Si
SMILES	C1CC[P](c2ccccc2)(c2ccccc2)[Pd](c2ccccc2C)(O[Si](/C=C/c2ccccc2)(C)C)[P]1(c1ccccc1)c1ccccc1
Title of publication	Mechanistic significance of the si-o-pd bond in the palladium-catalyzed cross-coupling reactions of alkenylsilanolates.
Authors of publication	Tymonko, Steven A.; Smith, Russell C.; Ambrosi, Andrea; Denmark, Scott E.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6192 - 6199
a	16.0574 ± 0.0005 Å
b	19.2846 ± 0.0005 Å
c	25.5466 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7910.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1202
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123686.cif
138253	2015-06-05	cif/ Updating files of 4123686, 4123687 Original log message: Adding full bibliography for 4123686--4123687.cif.	4123686.cif
136808	2015-05-18	cif/ Adding structures of 4123686 via cif-deposit CGI script.	4123686.cif