Crystallography Open Database

Information card for entry 4130727

Preview

Coordinates	4130727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H46 B Cl Co N O2 P2
Calculated formula	C25 H46 B Cl Co N O2 P2
SMILES	C1c2cc(cc3C[P](C(C)C)(C(C)C)[Co]([n]23)([P]1(C(C)C)C(C)C)Cl)B1OC(C(C)(C)O1)(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	10.9273 ± 0.0004 Å
b	13.5197 ± 0.0005 Å
c	21.0752 ± 0.0007 Å
α	76.249 ± 0.002°
β	79.975 ± 0.002°
γ	83.708 ± 0.002°
Cell volume	2970.52 ± 0.19 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4130727.cif