Crystallography Open Database

Information card for entry 7704101

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Coordinates	7704101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6
Formula	C23 H21 Cl2 N5 Ni
Calculated formula	C23 H21 Cl2 N5 Ni
SMILES	[Ni]12(Cl)(Cl)([n]3c(N=[N]1c1ccccc1)cccc3C[NH]2c1ccccc1)[n]1ccccc1
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	9.1097 ± 0.0005 Å
b	10.1284 ± 0.0005 Å
c	12.2167 ± 0.0007 Å
α	90.864 ± 0.004°
β	100.473 ± 0.004°
γ	101.39 ± 0.004°
Cell volume	1085.07 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7704101.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.	7704101.cif