Information card for entry 7115720

Structure parameters

• Chemical name: organometallic complex
• Formula: C26 H30 N4 O10 Pd3
• Calculated formula: C26 H30 N4 O10 Pd3
• SMILES: COc1ccc2c(c1)C(=O)[N]1([Pd]2([N]#CC)[O]=C(O[Pd]21[N]1(C(=O)c3c(ccc(c3)OC)[Pd]1([N]#CC)[O]=C(O2)C)OC)C)OC
• Title of publication: Palladium-catalyzed cyclization of benzamides with arynes: application to the synthesis of phenaglydon and N-methylcrinasiadine
• Authors of publication: Sandeep Pimparkar; Masilamani Jeganmohan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12116
• a: 27.371 ± 0.003 Å
• b: 27.371 ± 0.003 Å
• c: 10.3756 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6731.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No