Crystallography Open Database

Information card for entry 1513450

Preview

Coordinates	1513450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H33 Cu N P
Calculated formula	C22 H33 Cu N P
SMILES	[Cu]1([P](c2c([N]1(C)C)cccc2)(C(C)(C)C)C(C)(C)C)c1ccccc1
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	18.6292 ± 0.0013 Å
b	9.3181 ± 0.0008 Å
c	12.5012 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2170.1 ± 0.3 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1178
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1513450.cif
104585	2014-03-11	cif/ Adding structures of 1513450 via cif-deposit CGI script.	1513450.cif