Crystallography Open Database

Information card for entry 4081771

Preview

Coordinates	4081771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H57 Cl N2 Ni
Calculated formula	C40 H57 Cl N2 Ni
SMILES	[Ni]1234(Cl)(=C5N(C=CN5c5c(cccc5C(CC)CC)C(CC)CC)c5c(cccc5C(CC)CC)C(CC)CC)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Enhanced Activity of [Ni(NHC)CpCl] Complexes in Arylamination Catalysis
Authors of publication	Martin, Anthony R.; Makida, Yusuke; Meiries, Sébastien; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6265
a	12.05 ± 0.004 Å
b	23.034 ± 0.007 Å
c	14.375 ± 0.005 Å
α	90°
β	112.675 ± 0.007°
γ	90°
Cell volume	3682 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178706 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081771.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081771.cif
91760	2013-12-13	cif/ Adding structures of 4081770, 4081771, 4081772, 4081773, 4081774 via cif-deposit CGI script.	4081771.cif