Crystallography Open Database

Information card for entry 4106976

Preview

Coordinates	4106976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H45 N Ni P2
Calculated formula	C58 H45 N Ni P2
Title of publication	Nickel-Catalyzed Asymmetric α-Arylation and Heteroarylation of Ketones with Chloroarenes: Effect of Halide on Selectivity, Oxidation State, and Room-Temperature Reactions
Authors of publication	Shaozhong Ge; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16330 - 16333
a	10.764 ± 0.003 Å
b	11.55 ± 0.003 Å
c	17.936 ± 0.004 Å
α	90°
β	93.857 ± 0.003°
γ	90°
Cell volume	2224.8 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4106976.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106976.cif
54506	2012-04-27	cif/ Adding structures of 4106976 via cif-deposit CGI script.	4106976.cif