Crystallography Open Database

Information card for entry 4087552

Preview

Coordinates	4087552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Br2 Ni O2 P2
Calculated formula	C18 H30 Br2 Ni O2 P2
SMILES	Brc1cc2c3[Ni](Br)([P](O2)(C(C)C)C(C)C)[P](Oc3c1)(C(C)C)C(C)C
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	32.477 ± 0.002 Å
b	7.9125 ± 0.0006 Å
c	19.2364 ± 0.0014 Å
α	90°
β	111.212 ± 0.003°
γ	90°
Cell volume	4608.3 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4087552.cif