Crystallography Open Database

Information card for entry 4086537

Preview

Coordinates	4086537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H51 N3 Ni O
Calculated formula	C37 H51 N3 Ni O
SMILES	[Ni]1(N(C(=CC(=[O]1)/C=C(\Nc1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccccc1)C
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	18.1208 ± 0.0008 Å
b	8.5678 ± 0.0004 Å
c	21.5224 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3341.5 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	4086537.cif
183492	2016-06-16	cif/ Adding structures of 4086537 via cif-deposit CGI script.	4086537.cif