Information card for entry 4033926

Structure parameters

• Formula: C28 H20 Cl3 N3 O4 Pd
• Calculated formula: C28 H20 Cl3 N3 O4 Pd
• SMILES: [Pd]12([n]3c(c4[n]1c(c1ccc(Cl)cc1)c(cc4)C(=O)OC)ccc(c3c1ccc(Cl)cc21)C(=O)OC)Cl.N#CC
• Title of publication: Isoxazole Strategy for the Synthesis of 2,2'-Bipyridine Ligands: Symmetrical and Unsymmetrical 6,6'-Binicotinates, 2,2'-Bipyridine-5-carboxylates, and Their Metal Complexes.
• Authors of publication: Galenko, Ekaterina E.; Novikov, Mikhail S.; Shakirova, Firuza M.; Shakirova, Julia R.; Kornyakov, Ilya V.; Bodunov, Vladimir A.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3524 - 3536
• a: 15.7195 ± 0.0003 Å
• b: 15.3316 ± 0.0002 Å
• c: 10.94788 ± 0.00019 Å
• α: 90°
• β: 92.1608 ± 0.0015°
• γ: 90°
• Cell volume: 2636.62 ± 0.08 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No