Crystallography Open Database

Information card for entry 4122164

Preview

Coordinates	4122164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 O2 P
Calculated formula	C22 H31 O2 P
SMILES	P(C(C)(C)C)(c1cc(c(OC)c(c1)C)C)c1cc(c(OC)c(c1)C)C
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	14.117 ± 0.002 Å
b	10.1847 ± 0.0014 Å
c	14.347 ± 0.002 Å
α	90°
β	94.131 ± 0.003°
γ	90°
Cell volume	2057.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
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.	4122164.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.	4122164.cif
119784	2014-07-09	cif/ Adding structures of 4122164 via cif-deposit CGI script.	4122164.cif