Crystallography Open Database

Information card for entry 7247226

Preview

Coordinates	7247226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 Cl N6 Ni O7
Calculated formula	C41 H40 Cl N6 Ni O7
SMILES	[Ni]1234(n5c(c(c6ccccc56)C)C[N]1(Cc1c3c3c(n1C)cccc3)Cc1n2c2c(n1)cccc2)[O]=C1C(O4)=C(Oc2c1cccc2)c1ccccc1.[O-]Cl(=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	10.101 ± 0.005 Å
b	14.304 ± 0.007 Å
c	15.831 ± 0.008 Å
α	97.26 ± 0.03°
β	96.87 ± 0.03°
γ	109.19 ± 0.03°
Cell volume	2111 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2917
Residual factor for significantly intense reflections	0.142
Weighted residual factors for significantly intense reflections	0.3222
Weighted residual factors for all reflections included in the refinement	0.3963
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7247226.cif
285819	2023-08-19	cif/ Adding structures of 7247226, 7247227 via cif-deposit CGI script.	7247226.cif