Crystallography Open Database

Information card for entry 1529314

Preview

Coordinates	1529314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 Co2 F12 N8 O5
Calculated formula	C52 H66 Co2 F12 N8 O5
SMILES	[Co]1234[Co]56([N]2(c2c(N1C(=O)C(F)(F)F)cccc2)c1c(N6C(=O)C(F)(F)F)cccc1)N(C(=O)C(F)(F)F)c1c([N]35c2c(N4C(=O)C(F)(F)F)cccc2)cccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O(CC)CC
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	10.072 ± 0.002 Å
b	38.683 ± 0.008 Å
c	14.706 ± 0.003 Å
α	90°
β	98.28 ± 0.03°
γ	90°
Cell volume	5670 ± 2 Å³
Number of distinct elements	6
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	0.1184
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.0361
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
170996 (current)	2015-12-09	cif/ Updating files of 1529314, 1529315, 1529316 Original log message: Adding full bibliography for 1529314--1529316.cif.	1529314.cif
152646	2015-07-31	cif/ Adding structures of 1529314, 1529315, 1529316 via cif-deposit CGI script.	1529314.cif