Crystallography Open Database

Information card for entry 4127618

Preview

Coordinates	4127618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl4 F Ir N O3
Calculated formula	C21 H23 Cl4 F Ir N O3
SMILES	[Ir]12345(Cl)(NC(=O)C(Cl)(Cl)Cl)([CH]6=[CH]1CC[CH]2=[CH]4CC6)C[CH]3=[CH]5COC(=O)c1ccc(F)cc1
Title of publication	The Role of Trichloroacetimidate To Enable Iridium-Catalyzed Regio- and Enantioselective Allylic Fluorination: A Combined Experimental and Computational Study.
Authors of publication	Sorlin, Alexandre M.; Mixdorf, Jason C.; Rotella, Madeline E.; Martin, Robert T.; Gutierrez, Osvaldo; Nguyen, Hien M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	37
Pages of publication	14843 - 14852
a	10.2586 ± 0.0007 Å
b	18.0776 ± 0.0011 Å
c	12.3309 ± 0.0009 Å
α	90°
β	101.266 ± 0.003°
γ	90°
Cell volume	2242.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.1 K
Number of distinct elements	7
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	0.0353
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0387
Weighted residual factors for all reflections included in the refinement	0.0409
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
220824 (current)	2019-11-02	cif/ Adding structures of 4127618 via cif-deposit CGI script.	4127618.cif