Crystallography Open Database

Information card for entry 4087386

Preview

Coordinates	4087386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H105 B2 Co2 N2 P4
Calculated formula	C44 H105 B2 Co2 N2 P4
SMILES	C1C[NH]2CC[P](C(C)C)(C(C)C)[Co]2([P]1(C(C)C)C(C)C)[Co]12[NH](CC[P]1(C(C)C)C(C)C)CC[P]2(C(C)C)C(C)C.C(C)[B](CC)(CC)[H][B](CC)(CC)CC
Title of publication	Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C‒H Borylation
Authors of publication	Schaefer, Brian A.; Margulieux, Grant W.; Small, Brooke L.; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1307
a	14.5055 ± 0.0004 Å
b	33.6528 ± 0.0009 Å
c	10.8926 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5317.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1162
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
236763 (current)	2019-11-24	cif/ Adding structures of 4087380, 4087381, 4087382, 4087383, 4087384, 4087385, 4087386 via cif-deposit CGI script.	4087386.cif