Crystallography Open Database

Information card for entry 4086538

Preview

Coordinates	4086538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H60 N2 Ni O2
Calculated formula	C42 H60 N2 Ni O2
SMILES	[Ni]123(N(C(=CC(=[O]1)C=C(Nc1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C[C]12=[CH]3C=CC=C1.O(CC)CC
Title of publication	β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis
Authors of publication	Chiu, Hsin-Chun; Pearce, Adam J.; Dunn, Peter L.; Cramer, Christopher J.; Tonks, Ian A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2076
a	11.6448 ± 0.0005 Å
b	11.2985 ± 0.0004 Å
c	29.4586 ± 0.0012 Å
α	90°
β	96.1498 ± 0.0011°
γ	90°
Cell volume	3853.5 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
184941 (current)	2016-08-05	cif/ Updating files of 4086532, 4086533, 4086534, 4086535, 4086536, 4086537, 4086538, 4086539 Original log message: Adding full bibliography for 4086532--4086539.cif.	4086538.cif
183493	2016-06-16	cif/ Adding structures of 4086538 via cif-deposit CGI script.	4086538.cif