Crystallography Open Database

Information card for entry 7704104

Preview

Coordinates	7704104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl2 N4 Ni
Calculated formula	C20 H18 Cl2 N4 Ni
SMILES	[Ni]12(Cl)(Cl)[N](c3c(cccc3C)C)=Cc3[n]1c(N=[N]2c1ccccc1)ccc3
Title of publication	Dehydrogenation of amines in aryl-amine functionalized pincer-like nitrogen-donor redox non-innocent ligands via ligand reduction on a Ni(ii) template.
Authors of publication	Khatua, Manas; Goswami, Bappaditya; Samanta, Subhas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	20
Pages of publication	6816 - 6831
a	13.3625 ± 0.0002 Å
b	14.1391 ± 0.0002 Å
c	20.0908 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3795.83 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252792 (current)	2020-06-05	cif/ Updating files of 7704099, 7704100, 7704101, 7704102, 7704103, 7704104, 7704105, 7704106, 7704107, 7704108, 7704109, 7704110 Original log message: Adding full bibliography for 7704099--7704110.cif.	7704104.cif
250875	2020-04-17	cif/ Adding structures of 7704099, 7704100, 7704101, 7704102, 7704103, 7704104, 7704105, 7704106, 7704107, 7704108, 7704109, 7704110 via cif-deposit CGI script.	7704104.cif