Crystallography Open Database

Information card for entry 1547117

Preview

Coordinates	1547117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 Br Co F6 N O Sb
Calculated formula	C31 H35 Br Co F6 N2 O Sb
SMILES	[Sb](F)(F)(F)([F-])(F)F.[Co]1234567([n]8n(c9c(cc(Br)cc9)C(=C1[C]3(=[CH2]2)C)c1ccccc1)ccc8)[c]1([c]7([c]5([c]6([c]41C)C)C)C)C.CO
Title of publication	Dehydrative Cp*Co(III)-Catalyzed C-H Bond Allenylation.
Authors of publication	Sen, Malay; Dahiya, Pardeep; Premkumar, J. Richard; Sundararaju, Basker
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3699 - 3702
a	7.7258 ± 0.0006 Å
b	26.4404 ± 0.0019 Å
c	15.2454 ± 0.0012 Å
α	90°
β	95.607 ± 0.002°
γ	90°
Cell volume	3099.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0617
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
200635 (current)	2017-09-12	cif/ Adding structures of 1547117 via cif-deposit CGI script.	1547117.cif