Crystallography Open Database

Information card for entry 7704092

Preview

Coordinates	7704092.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(OAc)(TOAMe2)](BPh4)
Chemical name	[(Acetato){tris(4,4-dimethyl-2-oxazolylmethyl)amine}nickel(II)]tetraphenylborate
Formula	C44 H53 B N4 Ni O5
Calculated formula	C44 H53 B N4 Ni O5
SMILES	[Ni]1234([O]=C(O1)C)[N](CC1OCC([N]3=1)(C)C)(CC1=[N]2C(C)(CO1)C)CC1OCC([N]4=1)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Efficient alkane hydroxylation catalysis of nickel(ii) complexes with oxazoline donor containing tripodal tetradentate ligands.
Authors of publication	Terao, Ikumi; Horii, Sena; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	18
Pages of publication	6108 - 6118
a	11.79 ± 0.006 Å
b	13.799 ± 0.006 Å
c	15.362 ± 0.007 Å
α	64.129 ± 0.015°
β	83.65 ± 0.02°
γ	81.82 ± 0.02°
Cell volume	2222.6 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0618
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.725
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252817 (current)	2020-06-05	cif/ Updating files of 7704090, 7704091, 7704092, 7704093, 7704094 Original log message: Adding full bibliography for 7704090--7704094.cif.	7704092.cif
250836	2020-04-16	cif/ Adding structures of 7704090, 7704091, 7704092, 7704093, 7704094 via cif-deposit CGI script.	7704092.cif