Crystallography Open Database

Information card for entry 4131046

Preview

Coordinates	4131046.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jl076
Formula	C46 H42 Fe Ni O P2
Calculated formula	C46 H42 Fe Ni O P2
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([c]%12([cH]8[cH]7[cH]6[cH]5%12)[P]1(c1ccccc1)c1ccccc1)[cH]3[cH]9[cH]%10[cH]4%11)[O]=[C]2=C(CC(C)C)c1ccccc1
Title of publication	Synergy between Experimental and Computational Chemistry Reveals the Mechanism of Decomposition of Nickel-Ketene Complexes.
Authors of publication	Staudaher, Nicholas D.; Arif, Atta M.; Louie, Janis
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	42
Pages of publication	14083 - 14091
a	10.8021 ± 0.0007 Å
b	19.9889 ± 0.0013 Å
c	18.0037 ± 0.0013 Å
α	90°
β	107.071 ± 0.004°
γ	90°
Cell volume	3716.1 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0419
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
241354 (current)	2019-11-25	cif/ Adding structures of 4131046 via cif-deposit CGI script.	4131046.cif