Crystallography Open Database

Information card for entry 4125824

Preview

Structure parameters

Formula	C30 H55 Co N O4 P2
Calculated formula	C30 H55 Co N O4 P2
SMILES	C1c2cc(cc3C[P](C(C)C)(C(C)C)[Co]4([n]23)([O]=C(C(C)(C)C)O4)(OC(=O)C(C)(C)C)[P]1(C(C)C)C(C)C)C
Title of publication	C(sp(2))-H Borylation of Fluorinated Arenes Using an Air-Stable Cobalt Precatalyst: Electronically Enhanced Site Selectivity Enables Synthetic Opportunities.
Authors of publication	Obligacion, Jennifer V.; Bezdek, Máté J; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2825 - 2832
a	16.2149 ± 0.0005 Å
b	19.0932 ± 0.0006 Å
c	11.5026 ± 0.0003 Å
α	90°
β	106.996 ± 0.001°
γ	90°
Cell volume	3405.61 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125824.cif
193180	2017-03-04	cif/ Adding structures of 4125824 via cif-deposit CGI script.	4125824.cif