Information card for entry 7035483

Structure parameters

• Formula: C39 H28 N O P Pd
• Calculated formula: C39 H28 N O P Pd
• SMILES: [Pd]12(c3c4c([N]2=Cc2c(O1)ccc1c2cccc1)cccc4ccc3)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Palladium(0)-mediated C-H bond activation of N-(naphthyl)salicylaldimine and related ligands: utilization of the resulting organopalladium complexes in catalytic C-C and C-N coupling reactions.
• Authors of publication: Dutta, Jayita; Richmond, Michael G.; Bhattacharya, Samaresh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13615 - 13632
• a: 8.9539 ± 0.0003 Å
• b: 14.4207 ± 0.0004 Å
• c: 23.0345 ± 0.0007 Å
• α: 90°
• β: 91.811 ± 0.002°
• γ: 90°
• Cell volume: 2972.76 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No