Crystallography Open Database

Information card for entry 7131731

Preview

Coordinates	7131731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H42 Cl2 Cu2 F12 N8 O2 P2
Calculated formula	C37 H42 Cl2 Cu2 F12 N8 O2 P2
SMILES	[Cu]1234[Cu]5([N]6(CCOCC6)CCN6C35N(c3[n]2cccc3)c2c6cccc2)[n]2c(N3C=4N(c4c3cccc4)CC[N]31CCOCC3)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Hydroarylation of alkynes <i>via</i> dual <i>ortho</i>-C-H functionalization of diaryl amines on a dicopper(I,I) platform.
Authors of publication	Pal, Nilay Kumar; Patra, Moumita; Pandey, Prabhakar K.; Bera, Jitendra K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	52
Pages of publication	8079 - 8082
a	11.014 ± 0.001 Å
b	14.2677 ± 0.0014 Å
c	15.3705 ± 0.0014 Å
α	84.99 ± 0.003°
β	75.303 ± 0.002°
γ	67.883 ± 0.002°
Cell volume	2164.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
284840 (current)	2023-07-05	cif/ Updating files of 7131731, 7131732, 7131733 Original log message: Adding full bibliography for 7131731--7131733.cif.	7131731.cif
284071	2023-05-31	cif/ Adding structures of 7131731, 7131732, 7131733 via cif-deposit CGI script.	7131731.cif