Crystallography Open Database

Information card for entry 7704102

Preview

Coordinates	7704102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl2 N4 Ni
Calculated formula	C18 H14 Cl2 N4 Ni
SMILES	[Ni]12(Cl)(Cl)[n]3c(C=[N]2c2ccccc2)cccc3N=[N]1c1ccccc1
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	13.7101 ± 0.0008 Å
b	14.8189 ± 0.0006 Å
c	17.3058 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3516 ± 0.3 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	0.047
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	7704102.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.	7704102.cif