Crystallography Open Database

Information card for entry 4038396

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Structure parameters

Formula	C33 H32 N3 Ni O2 P
Calculated formula	C33 H32 N3 Ni O2 P
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)OC(=N[N]2=C(c2n1ccc2)C)c1ccccc1.OCC
Title of publication	Nickel(II) - NɅNɅO Pincer Type Complexes Catalyzed N-alkylation of Amines with Alcohols via Hydrogen Auto Transfer Reaction.
Authors of publication	Balamurugan, Gunasekaran; Ramesh, Rengan; Malecki, Jan Grzegorz
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	18.6292 ± 0.0011 Å
b	12.8456 ± 0.0008 Å
c	25.5273 ± 0.0014 Å
α	90°
β	106.687 ± 0.006°
γ	90°
Cell volume	5851.5 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038396.cif
252185	2020-05-20	cif/ Adding structures of 4038396 via cif-deposit CGI script.	4038396.cif