Crystallography Open Database

Information card for entry 4131047

Preview

Coordinates	4131047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Fe Ni O P2
Calculated formula	C48 H38 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(c1ccccc1)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	10.9483 ± 0.0001 Å
b	19.3974 ± 0.0002 Å
c	18.579 ± 0.0003 Å
α	90°
β	106.706 ± 0.0007°
γ	90°
Cell volume	3779.07 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
241355 (current)	2019-11-25	cif/ Adding structures of 4131047 via cif-deposit CGI script.	4131047.cif