Crystallography Open Database

Information card for entry 7704090

Preview

Coordinates	7704090.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Chloridotris{(4,4-dimethyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate
Chemical name	[Ni(TOAMe2)(Cl)](BPh4)
Formula	C42 H50 B Cl N4 Ni O3
Calculated formula	C42 H50 B Cl N4 Ni O3
SMILES	[Ni]123(Cl)[N](CC4OCC([N]1=4)(C)C)(CC1OCC([N]2=1)(C)C)CC1OCC([N]3=1)(C)C.c1cccc(c1)[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	14.905 ± 0.007 Å
b	24.92 ± 0.012 Å
c	10.988 ± 0.005 Å
α	90°
β	102.752 ± 0.004°
γ	90°
Cell volume	3981 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	7704090.cif
250836	2020-04-16	cif/ Adding structures of 7704090, 7704091, 7704092, 7704093, 7704094 via cif-deposit CGI script.	7704090.cif