Crystallography Open Database

Information card for entry 7118319

Preview

Coordinates	7118319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H45 Br Co N3 P
Calculated formula	C33 H45 Br Co N3 P
SMILES	C12=[Co]3(N4C(=CC=CC4=C[P]3(C3CCCCC3)C3CCCCC3)N2C=CN1c1c(cccc1C(C)C)C(C)C)Br
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	12.8384 ± 0.0008 Å
b	17.0917 ± 0.0012 Å
c	16.7231 ± 0.0008 Å
α	90°
β	116.587 ± 0.004°
γ	90°
Cell volume	3281.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1037
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	7118319.cif
173523	2016-01-06	cif/ Adding structures of 7118318, 7118319, 7118320, 7118321 via cif-deposit CGI script.	7118319.cif