Crystallography Open Database

Information card for entry 1556863

Preview

Coordinates	1556863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 F5 N3 Ni
Calculated formula	C45 H49 F5 N3 Ni
SMILES	C1(=c2ccc([n]2[Ni](n2c1ccc2C12CC3CC(C1)CC(C2)C3)NC12CC3CC(CC(C1)C3)C2)C12CC3CC(C1)CC(C2)C3)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Synthesis, characterization and C‒H amination reactivity of nickel iminyl complexes
Authors of publication	Dong, Yuyang; Lukens, James T.; Clarke, Ryan M.; Zheng, Shao-Liang; Lancaster, Kyle M.; Betley, Theodore A.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	5
Pages of publication	1260 - 1268
a	14.1294 ± 0.0009 Å
b	16.6197 ± 0.0008 Å
c	15.8282 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3716.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1623
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257307 (current)	2020-10-06	cif/ Updating files of 1556860, 1556861, 1556862, 1556863, 1556864 Original log message: Adding full bibliography for 1556860--1556864.cif.	1556863.cif
248879	2020-03-05	cif/ Updating files of 1556860, 1556861, 1556862, 1556863, 1556864 Original log message: Adding full bibliography for 1556860--1556864.cif.	1556863.cif
246353	2020-01-01	cif/ Adding structures of 1556860, 1556861, 1556862, 1556863, 1556864 via cif-deposit CGI script.	1556863.cif