Crystallography Open Database

Information card for entry 4119156

4119155 << 4119156 >> 4119157

Preview

Coordinates	4119156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 F3 Ni O4 P S
Calculated formula	C31 H36 F3 Ni O4 P S
SMILES	[Ni]1([P](c2ccccc2)(c2ccccc2)C2CCCCC2)([O]=C(c2c(C1)cccc2)C(C)(C)C)OS(=O)(=O)C(F)(F)F
Title of publication	Nickel-Catalyzed Cross Couplings of Benzylic Ammonium Salts and Boronic Acids: Stereospecific Formation of Diarylethanes via C-N Bond Activation
Authors of publication	Prantik Maity; Danielle M. Shacklady-McAtee; Glenn P. A. Yap; Eric R. Sirianni; Mary P. Watson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	280 - 285
a	10.3072 ± 0.0018 Å
b	11.549 ± 0.002 Å
c	15.755 ± 0.003 Å
α	109.485 ± 0.003°
β	93.164 ± 0.003°
γ	112.72 ± 0.003°
Cell volume	1593.9 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178962 (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 4/11/91.	4119156.cif
103226	2014-02-27	cif/ Adding structures of 4119156 via cif-deposit CGI script.	4119156.cif