Crystallography Open Database

Information card for entry 4131882

Preview

Coordinates	4131882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H39 F4 Ni P
Calculated formula	C50 H39 F4 Ni P
SMILES	[Ni]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)C(F)(F)C(F)(F)CCC4(C1([c]12cccc[cH]31)C(=C4c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Nickel-Catalyzed Formation of 1,3-Dienes via a Highly Selective Cross-Tetramerization of Tetrafluoroethylene, Styrenes, Alkynes, and Ethylene.
Authors of publication	Kawashima, Takuya; Ohashi, Masato; Ogoshi, Sensuke
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	49
Pages of publication	17795 - 17798
a	10.8594 ± 0.0011 Å
b	19.4976 ± 0.0016 Å
c	37.261 ± 0.003 Å
α	90°
β	96.961 ± 0.002°
γ	90°
Cell volume	7831.2 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1206
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241976 (current)	2019-11-25	cif/ Adding structures of 4131882 via cif-deposit CGI script.	4131882.cif