Crystallography Open Database

Information card for entry 1558490

Preview

Coordinates	1558490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H104 B2 Cl2 Co2 F10 O12 P6
Calculated formula	C95 H104 B2 Cl2 Co2 F10 O12 P6
Title of publication	Homogeneous cobalt-catalyzed deoxygenative hydrogenation of amides to amines
Authors of publication	Papa, Veronica; Cabrero-Antonino, Jose R.; Spannenberg, Anke; Junge, Kathrin; Beller, Matthias
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	18
Pages of publication	6116 - 6128
a	26.2086 ± 0.0008 Å
b	27.5599 ± 0.0008 Å
c	28.9629 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	20920.1 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257217 (current)	2020-10-06	cif/ Updating files of 1558490 Original log message: Adding full bibliography for 1558490.cif.	1558490.cif
253698	2020-07-04	cif/ Adding structures of 1558490 via cif-deposit CGI script.	1558490.cif