Crystallography Open Database

Information card for entry 4130728

Preview

Coordinates	4130728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H60 B2 Co N O4 P2
Calculated formula	C31 H60 B2 Co N O4 P2
SMILES	C1c2cc(cc3C[P](C(C)C)(C(C)C)[CoH2]([n]23)(B2OC(C(C)(C)O2)(C)C)[P]1(C(C)C)C(C)C)B1OC(C)(C)C(C)(C)O1
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	11.1743 ± 0.0002 Å
b	22.1777 ± 0.0005 Å
c	14.5277 ± 0.0003 Å
α	90°
β	90.804 ± 0.001°
γ	90°
Cell volume	3599.9 ± 0.13 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	0.0369
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4130728.cif