Crystallography Open Database

Information card for entry 4086845

Preview

Coordinates	4086845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 B F3 N6 Ni O2
Calculated formula	C23 H18 B F3 N6 Ni O2
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	13.3411 ± 0.0002 Å
b	17.9771 ± 0.0003 Å
c	19.2094 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4607.07 ± 0.13 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2591
Weighted residual factors for all reflections included in the refinement	0.2707
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191365 (current)	2017-02-04	cif/ Updating files of 4086845 Original log message: Adding full bibliography for 4086845.cif.	4086845.cif
189671	2017-01-01	cif/ Adding structures of 4086845 via cif-deposit CGI script.	4086845.cif