Crystallography Open Database

Information card for entry 4087553

Preview

Coordinates	4087553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 Br F3 N Ni O5 P2 S
Calculated formula	C21 H33 Br F3 N Ni O5 P2 S
SMILES	Brc1cc2c3[Ni]([P](O2)(C(C)C)C(C)C)([P](Oc3c1)(C(C)C)C(C)C)[N]#CC.S(=O)(=O)(C(F)(F)F)[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	12.5191 ± 0.0005 Å
b	15.3796 ± 0.0007 Å
c	30.011 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5778.3 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	9
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	0.0352
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4087553.cif