Crystallography Open Database

Information card for entry 1556377

Preview

Coordinates	1556377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H45 Br2 Cl N2 Ni
Calculated formula	C47 H44 Br2 Cl N2 Ni
SMILES	[Ni]1([N](=C(C(=[N]1c1c(cc(C)cc1CC)CC)C)C)c1c(cc(Cl)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)(Br)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	9.922 ± 0.002 Å
b	16.84 ± 0.003 Å
c	24.975 ± 0.005 Å
α	90°
β	98.41 ± 0.03°
γ	90°
Cell volume	4128.1 ± 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	0.0979
Weighted residual factors for significantly intense reflections	0.2363
Weighted residual factors for all reflections included in the refinement	0.2722
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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.	1556377.cif