Crystallography Open Database

Information card for entry 4087722

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Coordinates	4087722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(FcPPB)]
Chemical name	brad42
Formula	C48.9 H46.6 B Fe Ni P2
Calculated formula	C44 H41 B Fe Ni P2
SMILES	[Ni]1234[P]([c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]%11[cH]7%13)[cH]5[c]%12([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]%10[cH]95)(c1ccccc1[B]2(c1ccccc1)[c]14[cH]3cccc1)C(C)(C)C
Title of publication	Nickel and Palladium Complexes of Ferrocene-Backbone Bisphosphine-Borane and Trisphosphine Ligands
Authors of publication	Cowie, Bradley E.; Emslie, David J. H.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4093
a	10.051 ± 0.003 Å
b	19.984 ± 0.005 Å
c	19.267 ± 0.005 Å
α	90°
β	99.26 ± 0.005°
γ	90°
Cell volume	3819.5 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0862
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
236944 (current)	2019-11-24	cif/ Adding structures of 4087722, 4087723, 4087724, 4087725 via cif-deposit CGI script.	4087722.cif