Crystallography Open Database

Information card for entry 4132992

Preview

Coordinates	4132992.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(5-fp)RhTFA
Formula	C24 H18 F3 N4 O2 Rh
Calculated formula	C24 H18 F3 N4 O2 Rh
SMILES	[Rh]12(OC(=O)C(F)(F)F)([n]3c4n(c5c(n6c7[n]1cccc7cc6)cccc5)ccc4ccc3)[CH2]=[CH2]2
Title of publication	Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis.
Authors of publication	Chen, Junqi; Nielsen, Robert J.; Goddard, 3rd, William A; McKeown, Bradley A.; Dickie, Diane A.; Gunnoe, T. Brent
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	49
Pages of publication	17007 - 17018
a	7.9741 ± 0.0006 Å
b	12.0163 ± 0.0009 Å
c	14.0689 ± 0.0011 Å
α	76.587 ± 0.001°
β	77.576 ± 0.001°
γ	80.26 ± 0.001°
Cell volume	1270.46 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0514
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
242844 (current)	2019-11-26	cif/ Adding structures of 4132992 via cif-deposit CGI script.	4132992.cif