Crystallography Open Database

Information card for entry 4123660

Preview

Coordinates	4123660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 O2 P2 Pd Si
Calculated formula	C52 H50 O2 P2 Pd Si
Title of publication	Mechanistic significance of the si-o-pd bond in the palladium-catalyzed cross-coupling reactions of arylsilanolates.
Authors of publication	Tymonko, Steven A.; Smith, Russell C.; Ambrosi, Andrea; Ober, Michael H.; Wang, Hao; 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	6200 - 6218
a	12.5239 ± 0.0003 Å
b	12.6398 ± 0.0004 Å
c	15.2157 ± 0.0004 Å
α	90.909 ± 0.002°
β	105.17 ± 0.001°
γ	103.595 ± 0.002°
Cell volume	2251.87 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4123660.cif
138245	2015-06-05	cif/ Updating files of 4123655, 4123656, 4123657, 4123658, 4123659, 4123660 Original log message: Adding full bibliography for 4123655--4123660.cif.	4123660.cif
136787	2015-05-18	cif/ Adding structures of 4123660 via cif-deposit CGI script.	4123660.cif