Crystallography Open Database

Information card for entry 4514060

Preview

Coordinates	4514060.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(dppf)Ni(I)Br
Formula	C40 H34 Br Fe Ni P2
Calculated formula	C40 H34 Br Fe Ni P2
SMILES	Br[Ni]1[P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([c]%11([cH]4[cH]5[cH]6[cH]7%11)[P]1(c1ccccc1)c1ccccc1)[cH]2[cH]8[cH]9[cH]3%10.c1ccccc1
Title of publication	When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides.
Authors of publication	Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska
Journal of publication	ACS catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	2126 - 2132
a	9.6075 ± 0.0011 Å
b	10.9191 ± 0.0013 Å
c	17.624 ± 0.002 Å
α	96.565 ± 0.002°
β	105.405 ± 0.002°
γ	103.759 ± 0.002°
Cell volume	1699.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
194774 (current)	2017-04-04	cif/ Updating files of 4514030, 4514031, 4514060, 4514061 Original log message: Adding full bibliography for 4514030--4514061.cif.	4514060.cif
192851	2017-03-03	cif/ Adding structures of 4514060 via cif-deposit CGI script.	4514060.cif