Crystallography Open Database

Information card for entry 1556376

Preview

Coordinates	1556376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 Br2 Cl N2 Ni
Calculated formula	C45 H41 Br2 Cl N2 Ni
SMILES	Br[Ni]1([N](=C(C(=[N]1c1c(C)cc(cc1C)C)C)C)c1c(cc(Cl)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)Br
Title of publication	Unsymmetrical α-diiminonickel bromide complexes: synthesis, characterization and their catalytic behavior toward ethylene
Authors of publication	Jia, Dedong; Zhang, Wenjuan; Liu, Weiliang; Wang, Lin; Redshaw, Carl; Sun, Wen-Hua
Journal of publication	Catalysis Science & Technology
Year of publication	2013
Journal volume	3
Journal issue	10
Pages of publication	2737
a	9.6013 ± 0.0019 Å
b	16.927 ± 0.003 Å
c	24.799 ± 0.005 Å
α	90°
β	100.77 ± 0.03°
γ	90°
Cell volume	3959.4 ± 1.4 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 significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1943
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
244409 (current)	2019-11-28	cif/ Adding structures of 1556376, 1556377 via cif-deposit CGI script.	1556376.cif