Crystallography Open Database

Information card for entry 4122167

Preview

Coordinates	4122167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 I O2 P Pd Si
Calculated formula	C31 H46 I O2 P Pd Si
Title of publication	Rational design of a second generation catalyst for preparation of allylsilanes using the silyl-heck reaction.
Authors of publication	McAtee, Jesse R.; Yap, Glenn P. A.; Watson, Donald A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	28
Pages of publication	10166 - 10172
a	19.964 ± 0.004 Å
b	21.624 ± 0.004 Å
c	8.0369 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3469.5 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
179023 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/21.	4122167.cif
121288	2014-08-05	cif/ Updating files of 4122159, 4122160, 4122161, 4122162, 4122163, 4122164, 4122165, 4122166, 4122167 Original log message: Adding full bibliography for 4122159--4122167.cif.	4122167.cif
119787	2014-07-09	cif/ Adding structures of 4122167 via cif-deposit CGI script.	4122167.cif