Crystallography Open Database

Information card for entry 4515231

Preview

Coordinates	4515231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 Co F12 N4 Sb2
Calculated formula	C20 H25 Co F12 N4 Sb2
SMILES	[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)(F)(F)[F-].[Co]12345([n]6c(N7C=CNC=17)cccc6)([N]#CC)[c]1(C)[c]2([c]3(C)[c]4([c]51C)C)C
Title of publication	Leveraging Metallotropism-Enabled Substrate Activation in Cobalt-Catalyzed Annulation Chemistry: Protic NHC Template Is the Key
Authors of publication	Dutta, Champak; Rana, Samim Sohel; Choudhury, Joyanta
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	10674
a	11.2569 ± 0.0011 Å
b	17.2345 ± 0.0016 Å
c	14.4525 ± 0.0013 Å
α	90°
β	102.365 ± 0.005°
γ	90°
Cell volume	2738.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
220499 (current)	2019-10-30	cif/ Adding structures of 4515231 via cif-deposit CGI script.	4515231.cif