Crystallography Open Database

Information card for entry 7063878

Preview

Coordinates	7063878.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-oxo-2-phenyl-4H-chromen-3-olate)-(1-methyl-4-((6-methylpyridin-2-yl)methyl)-1,4-diazepane)-copper(II) perchlorate
Formula	C28 H30 Cl Cu N3 O7
Calculated formula	C28 H30 Cl Cu N3 O7
Title of publication	Copper(II)-Flavonolate Complexes of Sterically Hindering 3N Ligands as Enzyme-Substrate Models for Copper(II) Quercetin 2,4-Dioxygenase: Experimental and Computational Study on the Dioxygenation Reactivity
Authors of publication	Ajaykamal, Tamilarasan; Bharadwaj, Vishnubhotla V Sai Siva; Köckerling, Martin; Vadivelu, Prabha; Palaniandavar, Mallayan
Journal of publication	New Journal of Chemistry
Year of publication	2025
a	12.884 ± 0.0006 Å
b	15.2319 ± 0.0008 Å
c	15.1533 ± 0.0007 Å
α	90°
β	113.908 ± 0.002°
γ	90°
Cell volume	2718.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
300354 (current)	2025-07-05	cif/ Adding structures of 7063878 via cif-deposit CGI script.	7063878.cif