Crystallography Open Database

Information card for entry 4123687

Preview

Coordinates	4123687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H53 O P2 Pd Si
Calculated formula	C56 H53 O P2 Pd Si
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	19.9632 ± 0.0011 Å
b	11.8061 ± 0.0006 Å
c	21.5367 ± 0.0012 Å
α	90°
β	111.315 ± 0.003°
γ	90°
Cell volume	4728.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4123687.cif
138253	2015-06-05	cif/ Updating files of 4123686, 4123687 Original log message: Adding full bibliography for 4123686--4123687.cif.	4123687.cif
136809	2015-05-18	cif/ Adding structures of 4123687 via cif-deposit CGI script.	4123687.cif