Crystallography Open Database

Information card for entry 4131049

Preview

Coordinates	4131049.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jl074
Formula	C46 H41 F Fe Ni O P2
Calculated formula	C46 H41 F Fe Ni O P2
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)[c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)[O]=[C]2=C(CC(C)C)c1ccc(F)cc1
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	10.8518 ± 0.0003 Å
b	20.0649 ± 0.0006 Å
c	18.0547 ± 0.0005 Å
α	90°
β	107.142 ± 0.001°
γ	90°
Cell volume	3756.6 ± 0.19 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0403
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
241357 (current)	2019-11-25	cif/ Adding structures of 4131049 via cif-deposit CGI script.	4131049.cif