Information card for entry 4113456

Structure parameters

• Formula: C36 H35 I N O P Pd
• Calculated formula: C36 H35 I N O P Pd
• SMILES: [Pd]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](c2c1cccc2)(Cc1ccccc1)CCCC(=O)C
• Title of publication: Intramolecular Pd-Mediated Processes of Amino-Tethered Aryl Halides and Ketones: Insight into the Ketone α-Arylation and Carbonyl-Addition Dichotomy. A New Class of Four-Membered Azapalladacycles
• Authors of publication: Daniel Solé; Lluís Vallverdú; Xavier Solans; Mercè Font-Bardía; Josep Bonjoch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1587 - 1594
• a: 9.619 ± 0.008 Å
• b: 36.11 ± 0.02 Å
• c: 10.078 ± 0.018 Å
• α: 90°
• β: 112.07 ± 0.1°
• γ: 90°
• Cell volume: 3244 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2056
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No