Crystallography Open Database

Information card for entry 4130940

Preview

Coordinates	4130940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H38 Cl2 Cu F6 N4 P
Calculated formula	C51 H38 Cl2 Cu F6 N4 P
SMILES	[Cu]([n]1c(c2c3c(ccc2Nc2ccccc2)cccc3)c2ccccc2cc1)[n]1c(c2c(cccc2)cc1)c1c(ccc2ccccc12)Nc1ccccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Synthesis of IAN-type N,N-Ligands via Dynamic Kinetic Asymmetric Buchwald-Hartwig Amination.
Authors of publication	Ramírez-López, Pedro; Ros, Abel; Romero-Arenas, Antonio; Iglesias-Sigüenza, Javier; Fernández, Rosario; Lassaletta, José M
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	37
Pages of publication	12053 - 12056
a	13.455 ± 0.0005 Å
b	14.1052 ± 0.0006 Å
c	23.7803 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4513.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.376
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241272 (current)	2019-11-25	cif/ Adding structures of 4130940 via cif-deposit CGI script.	4130940.cif