Crystallography Open Database

Information card for entry 4515230

Preview

Coordinates	4515230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Co F6 I N3 Sb
Calculated formula	C18 H22 Co F6 I N3 Sb
SMILES	I[Co]12345([n]6c(N7C=5NC=C7)cccc6)[c]5([c]4([c]3([c]1([c]25C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-]
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	8.4596 ± 0.0006 Å
b	11.7043 ± 0.0008 Å
c	11.7936 ± 0.0007 Å
α	94.205 ± 0.002°
β	97.688 ± 0.003°
γ	101.396 ± 0.002°
Cell volume	1128.42 ± 0.13 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
220498 (current)	2019-10-30	cif/ Adding structures of 4515230 via cif-deposit CGI script.	4515230.cif