Crystallography Open Database

Information card for entry 4086946

Preview

Coordinates	4086946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 B F3 N6 Ni
Calculated formula	C22 H18 B F3 N6 Ni
SMILES	[BH]12n3ccc[n]3[Ni]3(c4c(cccc4)c4c3cccc4)([n]3cccn13)(C(F)(F)F)[n]1cccn21
Title of publication	An Organometalllic NiIV Complex That Participates in Competing Transmetalation and C(sp2)‒O Bond-Forming Reductive Elimination Reactions
Authors of publication	Meucci, Elizabeth A.; Camasso, Nicole M.; Sanford, Melanie S.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	247
a	15.3788 ± 0.0003 Å
b	14.9492 ± 0.0011 Å
c	9.2127 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2118.01 ± 0.17 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190887 (current)	2017-01-24	cif/ Adding structures of 4086946 via cif-deposit CGI script.	4086946.cif