Crystallography Open Database

Information card for entry 1513449

Preview

Coordinates	1513449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H56 Cu2 F2 N2 P2
Calculated formula	C32 H56 Cu2 F2 N2 P2
SMILES	[Cu]12([P](c3c([N]2(C)C)cccc3)(C(C)(C)C)C(C)(C)C)[F][Cu]2([P](c3c([N]2(C)C)cccc3)(C(C)(C)C)C(C)(C)C)[F]1
Title of publication	Copper-Catalyzed Suzuki-Miyaura Coupling of Arylboronate Esters: Transmetalation with (PN)CuF and Identification of Intermediates.
Authors of publication	Gurung, Santosh K.; Thapa, Surendra; Kafle, Arjun; Dickie, Diane A.; Giri, Ramesh
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1264 - 1267
a	8.4927 ± 0.0013 Å
b	8.7287 ± 0.0015 Å
c	12.6862 ± 0.0018 Å
α	86.989 ± 0.011°
β	76.97 ± 0.011°
γ	68.516 ± 0.01°
Cell volume	852.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0628
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513449.cif
104584	2014-03-11	cif/ Adding structures of 1513449 via cif-deposit CGI script.	1513449.cif