Information card for entry 7247227

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 ų
• 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 Fobs: No