Crystallography Open Database

Information card for entry 4081772

Preview

Coordinates	4081772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H63 Cl3 N2 Ni O2
Calculated formula	C75 H63 Cl3 N2 Ni O2
SMILES	[Ni]1234(Cl)(=C5N(C=CN5c5c(cc(OC)cc5C(c5ccccc5)c5ccccc5)C(c5ccccc5)c5ccccc5)c5c(cc(OC)cc5C(c5ccccc5)c5ccccc5)C(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl
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	13.931 ± 0.003 Å
b	15.099 ± 0.003 Å
c	15.8685 ± 0.0018 Å
α	67.474 ± 0.008°
β	71.963 ± 0.009°
γ	86.713 ± 0.01°
Cell volume	2924.5 ± 1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4081772.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081772.cif
91760	2013-12-13	cif/ Adding structures of 4081770, 4081771, 4081772, 4081773, 4081774 via cif-deposit CGI script.	4081772.cif