Crystallography Open Database

Information card for entry 4119058

4119057 << 4119058 >> 4119059

Preview

Coordinates	4119058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H48 F3 N O4 P2 Pd S
Calculated formula	C55 H48 F3 N O4 P2 Pd S
SMILES	[Pd]12([P](c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](C2)(Cc1ccccc1)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Palladium-Catalyzed Vinylation of Aminals with Simple Alkenes: A New Strategy To Construct Allylamines
Authors of publication	Yinjun Xie; Jianhua Hu; Yanyu Wang; Chungu Xia; Hanmin Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20613 - 20616
a	28.679 ± 0.0004 Å
b	15.9767 ± 0.0003 Å
c	22.2674 ± 0.0005 Å
α	90°
β	91.8471 ± 0.0015°
γ	90°
Cell volume	10197.5 ± 0.3 Å³
Cell temperature	281 ± 4 K
Ambient diffraction temperature	281 ± 4 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178961 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/90.	4119058.cif
76632	2013-03-20	cif/ Adding structures of 4119058 via cif-deposit CGI script.	4119058.cif