Crystallography Open Database

Information card for entry 1565637

Preview

Coordinates	1565637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N3 Ni O2 P
Calculated formula	C36 H34 N3 Ni O2 P
SMILES	[Ni]12(Oc3c(C=[N]2N=C(O1)c1ccccc1)ccc(c3)N(CC)CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and X-ray crystal structures of three new nickel(II) complexes of benzoylhydrazones: Catalytic applications in the synthesis of 2-arylbenzoxazoles
Authors of publication	Layek, Samaresh; Agrahari, Bhumika; Kumar, Akash; Dege, Necmi; Pathak, Devendra D.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	500
Pages of publication	119222
a	10.2819 ± 0.0003 Å
b	15.8749 ± 0.0004 Å
c	39.0934 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6381 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1565637.cif
271310	2021-12-09	cif/ Adding structures of 1565637, 1565638, 1565639 via cif-deposit CGI script.	1565637.cif