Information card for entry 4076259

Structure parameters

• Formula: C36 H35 I N O2 P Pd
• Calculated formula: C36 H35 I N O2 P Pd
• SMILES: [Pd]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](Cc2ccccc2)(C)c2ccccc2C1C(=O)OCC
• Title of publication: Synthesis and Reactivity of Four-Membered Azapalladacycles Derived fromN,N-Dialkyl-2-iodoanilines: Insertion Reactions of Carbenes into the Carbon−Palladium Bond
• Authors of publication: Solé, Daniel; Vallverdú, Lluís; Solans, Xavier; Font-Bardia, Mercè; Bonjoch, Josep
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 1438
• a: 16.977 ± 0.001 Å
• b: 10.148 ± 0.001 Å
• c: 21.7403 ± 0.0008 Å
• α: 90°
• β: 121.688 ± 0.003°
• γ: 90°
• Cell volume: 3187.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No