Crystallography Open Database

Information card for entry 1529315

Preview

Coordinates	1529315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Co2 K2 N6 O4
Calculated formula	C44 H52 Co2 K2 N6 O4
SMILES	[Co]1234[Co]56([N]1(c1ccccc1N6C(=O)C(C)(C)C)c1c(N2C(=O)C(C)(C)C)cccc1)[N]3(c1ccccc1N4C(=O)C(C)(C)C)c1c(N5C(=O)C(C)(C)C)cccc1.[K+].[K+]
Title of publication	Cobalt catalyzed sp3C‒H amination utilizing aryl azides
Authors of publication	Villanueva, Omar; Weldy, Nina Mace; Blakey, Simon B.; MacBeth, Cora E.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6672
a	10.8136 ± 0.0003 Å
b	27.533 ± 0.0007 Å
c	29.5266 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	8791 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170996 (current)	2015-12-09	cif/ Updating files of 1529314, 1529315, 1529316 Original log message: Adding full bibliography for 1529314--1529316.cif.	1529315.cif
152646	2015-07-31	cif/ Adding structures of 1529314, 1529315, 1529316 via cif-deposit CGI script.	1529315.cif