Crystallography Open Database

Information card for entry 7247227

Preview

Coordinates	7247227.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni-tpa-fla, [Ni(L2)(fla)]ClO4,
Chemical name	[Ni(tpa)(fla)]ClO4
Formula	C33 H27 Cl N4 Ni O9
Calculated formula	C33 H27 Cl N4 Ni O9
SMILES	[Ni]1234(OC5=C(Oc6c(C5=[O]1)cccc6)c1ccccc1)[n]1c(C[N]2(Cc2[n]3cccc2)Cc2[n]4cccc2)cccc1.Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Mononuclear nickel(ii)–flavonolate complexes of tetradentate tripodal 4N ligands as structural and functional models for quercetin 2,4-dioxygenase: structures, spectra, redox and dioxygenase activity
Authors of publication	Ajaykamal, Tamilarasan; Palaniandavar, Mallayan
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	35
Pages of publication	24674 - 24690
a	8.741 ± 0.0018 Å
b	11.275 ± 0.003 Å
c	18.489 ± 0.004 Å
α	79.476 ± 0.015°
β	79.222 ± 0.013°
γ	68.785 ± 0.014°
Cell volume	1655.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2201
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.2252
Weighted residual factors for all reflections included in the refinement	0.3004
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
285819 (current)	2023-08-19	cif/ Adding structures of 7247226, 7247227 via cif-deposit CGI script.	7247227.cif