Information card for entry 7713391

Structure parameters

• Formula: C28 H29 Cl2 Co F6 N4 O2 P
• Calculated formula: C28 H29 Cl2 Co F6 N4 O2 P
• SMILES: [Co]1234([n]5c(cccc5C[N]2(Cc2ccccc2)Cc2[n]3cccc2)c2[n]1c(ccc2)C)[O]=C(O4)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Flavonol dioxygenation catalysed by cobalt(II) complexes supported with 3N(COO) and 4N donor ligands: a comparative study to assess the carboxylate effects on quercetin 2,4-dioxygenase-like reactivity
• Authors of publication: Podder, Nirmalya; Saha, Anannya; Barman, Suman K.; Mandal, Sukanta
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.4596 ± 0.0006 Å
• b: 12.6026 ± 0.0007 Å
• c: 13.7868 ± 0.0009 Å
• α: 103.291 ± 0.002°
• β: 95.981 ± 0.002°
• γ: 113.429 ± 0.002°
• Cell volume: 1583.44 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No