Information card for entry 4033925

Structure parameters

• Formula: C35 H39 Cl N2 O5 Pd
• Calculated formula: C35 H39 Cl N2 O5 Pd
• 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: 14.8333 ± 0.00013 Å
• b: 33.6758 ± 0.0003 Å
• c: 7.13456 ± 0.00007 Å
• α: 90°
• β: 98.9993 ± 0.0009°
• γ: 90°
• Cell volume: 3520.01 ± 0.06 ų
• Cell temperature: 200 ± 3 K
• Ambient diffraction temperature: 200 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No