Crystallography Open Database

Information card for entry 1547490

Preview

Coordinates	1547490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H122 Cl10 I4 P2 Pd2
Calculated formula	C68 H110 Cl4 I4 P2 Pd2
SMILES	[I]1[Pd](I)([I][Pd]1(I)[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.ClCCCl.ClCCCl
Title of publication	A Bench-Stable, Single-Component Precatalyst for Silyl-Heck Reactions.
Authors of publication	Krause, Sarah B.; McAtee, Jesse R.; Yap, Glenn P. A.; Watson, Donald A.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5641 - 5644
a	9.8299 ± 0.0015 Å
b	14.231 ± 0.002 Å
c	17.386 ± 0.003 Å
α	102.214 ± 0.002°
β	101.847 ± 0.003°
γ	98.259 ± 0.003°
Cell volume	2281.5 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0442
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
202824 (current)	2017-11-07	cif/ Updating files of 1547490, 1547491 Original log message: Adding full bibliography for 1547490--1547491.cif.	1547490.cif
201532	2017-09-30	cif/ Adding structures of 1547490 via cif-deposit CGI script.	1547490.cif