Crystallography Open Database

Information card for entry 4125043

Preview

Coordinates	4125043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H102 Cl2 P2 Pd
Calculated formula	C64 H102 Cl2 P2 Pd
SMILES	[Pd]([P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)([P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(Cl)Cl
Title of publication	Direct Synthesis of Alkenyl Boronic Esters from Unfunctionalized Alkenes: A Boryl-Heck Reaction.
Authors of publication	Reid, William B.; Spillane, Jesse J.; Krause, Sarah B.; Watson, Donald A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	17
Pages of publication	5539 - 5542
a	9.2263 ± 0.0012 Å
b	12.2376 ± 0.0016 Å
c	15.729 ± 0.002 Å
α	67.311 ± 0.002°
β	76.135 ± 0.002°
γ	84.352 ± 0.002°
Cell volume	1590.7 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
183577 (current)	2016-06-17	cif/ Updating files of 4125043 Original log message: Adding full bibliography for 4125043.cif.	4125043.cif
182269	2016-04-28	cif/ Adding structures of 4125043 via cif-deposit CGI script.	4125043.cif