Information card for entry 4082539

Structure parameters

• Formula: C27 H33 Br N O2 P Pd
• Calculated formula: C27 H33 Br N O2 P Pd
• SMILES: [Pd]1(C(=C(c2c(cc(c(c2)OC)OC)CC[NH2]1)c1ccccc1)c1ccccc1)([P](C)(C)C)Br
• Title of publication: Reactivity toward Neutral N- and P-Donor Ligands of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C Bond of Orthopalladated Homoveratrylamine and Phentermine. A New Example of the Transphobia Effect
• Authors of publication: Oliva-Madrid, María-José; García-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 33
• a: 10.1328 ± 0.0009 Å
• b: 8.1803 ± 0.0007 Å
• c: 31.117 ± 0.003 Å
• α: 90°
• β: 92.022 ± 0.002°
• γ: 90°
• Cell volume: 2577.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0285
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No