Crystallography Open Database

Information card for entry 7118320

Preview

Coordinates	7118320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H90 Co2 N8 P2
Calculated formula	C66 H90 Co2 N8 P2
SMILES	C12=[Co]3(N4C(=CC=CC4=C[P]3(C3CCCCC3)C3CCCCC3)N2C(=CN1c1c(cccc1C(C)C)C(C)C)[Co]12=C3N(C=CN3c3cccc(C[P]2(C2CCCCC2)C2CCCCC2)[n]13)c1c(cccc1C(C)C)C(C)C)[N]#N
Title of publication	Cobalt PNC(NHC) 'pincers': ligand dearomatisation, formation of dinuclear and N2 complexes and promotion of C-H activation.
Authors of publication	Simler, Thomas; Braunstein, Pierre; Danopoulos, Andreas A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	13
Pages of publication	2717 - 2720
a	14.852 ± 0.0012 Å
b	16.6741 ± 0.0013 Å
c	18.3766 ± 0.0015 Å
α	66.34 ± 0.002°
β	84.429 ± 0.002°
γ	66.37 ± 0.002°
Cell volume	3807.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.167
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1847
Weighted residual factors for all reflections included in the refinement	0.2122
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
177635 (current)	2016-03-05	cif/ Updating files of 7118318, 7118319, 7118320, 7118321 Original log message: Adding full bibliography for 7118318--7118321.cif.	7118320.cif
173523	2016-01-06	cif/ Adding structures of 7118318, 7118319, 7118320, 7118321 via cif-deposit CGI script.	7118320.cif