Information card for entry 7247226

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 ų
• 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 Fobs: No