Crystallography Open Database

Information card for entry 4088114

Preview

Coordinates	4088114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Br2 N4 Ni
Calculated formula	C36 H40 Br2 N4 Ni
SMILES	C1(N(Cc2ccccc2)c2ccccc2N1CCCC)=[Ni](Br)(=C1N(Cc2ccccc2)c2ccccc2N1CCCC)Br
Title of publication	Facile Hydrolysis of Nickel(II) Complexes with N-Heterocyclic Carbene Ligands
Authors of publication	Astakhov, Alexander V.; Khazipov, Oleg V.; Degtyareva, Evgeniya S.; Khrustalev, Victor N.; Chernyshev, Victor M.; Ananikov, Valentine P.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	24
Pages of publication	5759
a	8.0621 ± 0.001 Å
b	21.662 ± 0.003 Å
c	10.319 ± 0.0012 Å
α	90°
β	111.367 ± 0.002°
γ	90°
Cell volume	1678.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
237285 (current)	2019-11-24	cif/ Adding structures of 4088114 via cif-deposit CGI script.	4088114.cif