Crystallography Open Database

Information card for entry 4087554

Preview

Coordinates	4087554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H50 F3 N Ni O5 P2 S
Calculated formula	C29 H50 F3 N Ni O5 P2 S
SMILES	c12c3c(cc(c1O[P](C(C)C)(C(C)C)[Ni]2([N]#CC)[P](C(C)C)(C(C)C)O3)C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
Authors of publication	Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3520
a	12.2437 ± 0.0003 Å
b	12.5695 ± 0.0003 Å
c	13.8799 ± 0.0004 Å
α	63.3389 ± 0.0015°
β	65.923 ± 0.0015°
γ	75.9872 ± 0.0015°
Cell volume	1738.3 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0353
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
236849 (current)	2019-11-24	cif/ Adding structures of 4087549, 4087550, 4087551, 4087552, 4087553, 4087554, 4087555, 4087556 via cif-deposit CGI script.	4087554.cif