Crystallography Open Database

Information card for entry 4133306

Preview

Coordinates	4133306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 F3 N4 O4
Calculated formula	C27 H24 F3 N4 O4
SMILES	c1(ccc(C(F)(F)F)cc1)C[C@H](c1ccccc1)C[C@H]1CCC[C@@H]1/N=N/c1c(N(=O)=O)cc(N(=O)=O)cc1.c1(ccc(C(F)(F)F)cc1)C[C@@H](c1ccccc1)C[C@@H]1CCC[C@H]1/N=N/c1c(N(=O)=O)cc(N(=O)=O)cc1
Title of publication	Synergistic Bimetallic Ni/Ag and Ni/Cu Catalysis for Regioselective γ,δ-Diarylation of Alkenyl Ketimines: Addressing β-H Elimination by in Situ Generation of Cationic Ni(II) Catalysts.
Authors of publication	Basnet, Prakash; Kc, Shekhar; Dhungana, Roshan K.; Shrestha, Bijay; Boyle, Timothy J.; Giri, Ramesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	46
Pages of publication	15586 - 15590
a	15.571 ± 0.003 Å
b	9.728 ± 0.002 Å
c	16.373 ± 0.004 Å
α	90°
β	100.123 ± 0.008°
γ	90°
Cell volume	2441.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1836
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
243127 (current)	2019-11-26	cif/ Adding structures of 4133306 via cif-deposit CGI script.	4133306.cif