Crystallography Open Database

Information card for entry 4123599

Preview

Coordinates	4123599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 Co N3
Calculated formula	C22 H34 Co N3
SMILES	[Co]12([N](=C(c3[n]1c(C(=[N]2C1CCCCC1)C)ccc3)C)C1CCCCC1)C
Title of publication	Cobalt catalyzed z-selective hydroboration of terminal alkynes and elucidation of the origin of selectivity.
Authors of publication	Obligacion, Jennifer V.; Neely, Jamie M.; Yazdani, Aliza N.; Pappas, Iraklis; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	5855 - 5858
a	12.5048 ± 0.0002 Å
b	10.2076 ± 0.0002 Å
c	16.5702 ± 0.0003 Å
α	90°
β	105.106 ± 0.001°
γ	90°
Cell volume	2042 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0499
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
138205 (current)	2015-06-05	cif/ Updating files of 4123599, 4123600 Original log message: Adding full bibliography for 4123599--4123600.cif.	4123599.cif
136297	2015-05-13	cif/ Adding structures of 4123599, 4123600 via cif-deposit CGI script.	4123599.cif