Crystallography Open Database

Information card for entry 4130724

Preview

Coordinates	4130724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H54 B Co N4 O2 P2
Calculated formula	C29 H54 B Co N4 O2 P2
SMILES	O1C(C(OB1[Co]12([P](Cc3[n]2c(cc(N2CCCC2)c3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N]#N)(C)C)(C)C
Title of publication	Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire Catalyst Design.
Authors of publication	Obligacion, Jennifer V.; Semproni, Scott P.; Pappas, Iraklis; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	33
Pages of publication	10645 - 10653
a	9.9557 ± 0.0004 Å
b	16.117 ± 0.0006 Å
c	20.4822 ± 0.0009 Å
α	90°
β	98.647 ± 0.002°
γ	90°
Cell volume	3249.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.09
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
241108 (current)	2019-11-25	cif/ Adding structures of 4130722, 4130723, 4130724, 4130725, 4130726, 4130727, 4130728 via cif-deposit CGI script.	4130724.cif